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Showing Compound 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one (FDB019311)

Record Information
Version1.0
Creation date2010-04-08 22:14:16 UTC
Update date2015-07-21 06:34:50 UTC
Primary IDFDB019311
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one
Description2,3,4,5,6,7-Hexahydro-7-methylcyclopent[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 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one.
CAS Number97826-66-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-onedb_source
Predicted Properties
PropertyValueSource
Water Solubility4.6 g/LALOGPS
logP1.29ALOGPS
logP1.52ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)4.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.47 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15NO
IUPAC name7-methyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one
InChI IdentifierInChI=1S/C10H15NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h7,11H,2-6H2,1H3
InChI KeyRYGXXXQBRORLIJ-UHFFFAOYSA-N
Isomeric SMILESCC1CC2=C(NCCCC2)C1=O
Average Molecular Weight165.2322
Monoisotopic Molecular Weight165.115364107
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 72.69%; H 9.15%; N 8.48%; O 9.68%DFC
Melting PointMp 61-63°DFC
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-MS2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-3900000000-edad111e00e810a9f25cSpectrum
Predicted GC-MS2,3,4,5,6,7-Hexahydro-7-methylcyclopent[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, Positivesplash10-014i-0900000000-bdd4746272308f353cc5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-0900000000-52498e56096c32adee5cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-1f34ac088c356d06c7acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-263e27f8fdbe1cc84db0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-5286c04de76bc83843f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9400000000-e6551409281c4180278dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-5a67776f4d9f6897ce74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-d17e80a62876dd8d8f55Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kd-1900000000-96c50b64f8f185cf0ac3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-a8baa4b5218fe504eb78Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0900000000-99536c7dace6d4204b56Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06xx-9700000000-4ada212b772b733721a8Spectrum
NMRNot Available
ChemSpider ID4934358
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6428981
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39682
CRC / DFC (Dictionary of Food Compounds) IDLWO00-E:LWO79-I
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