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Showing Compound 7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one (FDB019312)

Record Information
Version1.0
Creation date2010-04-08 22:14:16 UTC
Update date2015-07-21 06:34:50 UTC
Primary IDFDB019312
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one
Description7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on 7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one.
CAS Number97826-68-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-onedb_source
Predicted Properties
PropertyValueSource
Water Solubility2.39 g/LALOGPS
logP1.83ALOGPS
logP1.96ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.07 m³·mol⁻¹ChemAxon
Polarizability21.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H17NO
IUPAC name7-ethyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one
InChI IdentifierInChI=1S/C11H17NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h8,12H,2-7H2,1H3
InChI KeyRXFDRMNPYAIRFJ-UHFFFAOYSA-N
Isomeric SMILESCCC1CC2=C(NCCCC2)C1=O
Average Molecular Weight179.2588
Monoisotopic Molecular Weight179.131014171
Classification
Description Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepines
Sub ClassNot Available
Direct ParentAzepines
Alternative Parents
Substituents
  • Azepine
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.70%; H 9.56%; N 7.81%; O 8.93%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0umr-3900000000-5efbc533fa1edca733a4Spectrum
Predicted GC-MS7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-cd6019a59543c99d7940Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu0-1900000000-00077168a56ae9aff4c6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-fc7c5e6d23e32480d639Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e54c5c1478d109e192f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-6dbe8bf425d89532a26cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9700000000-87c0e41bd8bf3a924918Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-a85792a2b9cc968eb44bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-a85792a2b9cc968eb44bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022d-2900000000-6e2730bc1a0e32880732Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-ee3c932df1f47146ea14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-a02dcb3e337765abb54cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9500000000-af8f177d3fa138f3f339Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39683
CRC / DFC (Dictionary of Food Compounds) IDLWO03-H:LWO80-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference