Record Information
Version1.0
Creation date2010-04-08 22:14:15 UTC
Update date2015-07-21 06:34:43 UTC
Primary IDFDB019291
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one
Description2,3,6,7-Tetrahydrocyclopent[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 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one.
CAS Number97826-65-8
Structure
Thumb
Synonyms
SynonymSource
2,3,6,7-tetrahydro-Cyclopent[b]azepin-8(1H)-oneHMDB
2,3,6,7-Tetrahydrocyclopenta[b]azepin-8(1H)-oneHMDB
2,3,6,7-tetrahydro-cyclopent[b]azepin-8(1H)-onebiospider
2,3,6,7-tetrahydrocyclopenta[b]azepin-8(1H)-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility9.89 g/LALOGPS
logP0.81ALOGPS
logP0.62ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)4.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.01 m³·mol⁻¹ChemAxon
Polarizability16.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H11NO
IUPAC name1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one
InChI IdentifierInChI=1S/C9H11NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h1,3,10H,2,4-6H2
InChI KeyHGKSXIDVUZUHNI-UHFFFAOYSA-N
Isomeric SMILESO=C1CCC2=C1NCCC=C2
Average Molecular Weight149.1897
Monoisotopic Molecular Weight149.084063979
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 72.46%; H 7.43%; N 9.39%; O 10.72%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-MS2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3900000000-18542e8a94152f14d155Spectrum
Predicted GC-MS2,3,6,7-Tetrahydrocyclopent[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, Positivesplash10-0udi-0900000000-5e7a0ca24ca550b54f7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-afb87d36476ae6c44b3dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9200000000-bf5e896a4e369a33cc19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-b3f081f26806132dee06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-84367039d9cc0168d09aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9200000000-93a2a1269d8ed7c3033aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-1c34574dfeb4da9972b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-62a8e142026c973df97bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar3-6900000000-1339c76c65906bfc23aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-501cee3100f52e247e05Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-9037e966ca6cfad67bf3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-556b9e660bc51b50ddb5Spectrum
NMRNot Available
ChemSpider ID4934224
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6428846
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39662
CRC / DFC (Dictionary of Food Compounds) IDLWO01-F:LWO01-F
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