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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:11:34 UTC
Update Date2023-02-21 17:27:04 UTC
HMDB IDHMDB0039663
Secondary Accession Numbers
  • HMDB39663
Metabolite Identification
Common Name2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one
Description2,3,4,5,6,7-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 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one.
Structure
Data?1677000424
Synonyms
ValueSource
2,3,4,5,6,7-hexahydro-Cyclopent[b]azepin-8(1H)-oneHMDB
Chemical FormulaC9H13NO
Average Molecular Weight151.2056
Monoisotopic Molecular Weight151.099714043
IUPAC Name1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one
Traditional Name1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]azepin-8-one
CAS Registry Number81978-77-0
SMILES
O=C1CCC2=C1NCCCC2
InChI Identifier
InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2
InChI KeyXZTJVKYWRODILK-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point82 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility16890 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.5 g/LALOGPS
logP0.87ALOGPS
logP0.98ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)4.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.89 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.8631661259
DarkChem[M-H]-130.24731661259
DeepCCS[M+H]+140.24830932474
DeepCCS[M-H]-137.77130932474
DeepCCS[M-2H]-173.67830932474
DeepCCS[M+Na]+148.89430932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-136.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-oneO=C1CCC2=C1NCCCC22421.4Standard polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-oneO=C1CCC2=C1NCCCC21503.2Standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-oneO=C1CCC2=C1NCCCC21439.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1C[Si](C)(C)OC1=CCC2=C1NCCCC21670.7Semi standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1C[Si](C)(C)OC1=CCC2=C1NCCCC21616.6Standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2C[Si](C)(C)N1CCCCC2=C1C(=O)CC21656.6Semi standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2C[Si](C)(C)N1CCCCC2=C1C(=O)CC21587.2Standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1C[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C)CCCC21769.6Semi standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1C[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C)CCCC21705.2Standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCC2=C1NCCCC21857.2Semi standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCC2=C1NCCCC21761.1Standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCCC2=C1C(=O)CC21880.1Semi standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCCC2=C1C(=O)CC21829.9Standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C(C)(C)C)CCCC22183.0Semi standard non polar33892256
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C(C)(C)C)CCCC22030.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-af52c2004cbd0c89965b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOFsplash10-0udi-0900000000-cf9ec6ac78bfa6f76c682016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOFsplash10-0udi-1900000000-8d75cac323b7f6c63a7e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOFsplash10-052f-9200000000-ca3f441dd2d7bdddaec32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOFsplash10-0udi-0900000000-773df0fe5853174091d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOFsplash10-0udi-1900000000-e2452f1f84a3a06f39202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOFsplash10-0f6x-9200000000-ce340142dc2f8f0175212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOFsplash10-0udi-0900000000-491b977f414a1537b7b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOFsplash10-0udi-1900000000-7ec6a738e6019d03a83a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOFsplash10-0a4l-7900000000-31a87aa574a1e35f73092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOFsplash10-0udi-0900000000-1c71ef4ed8c1b09fb8632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOFsplash10-0udi-0900000000-4271823a57ade801ed3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOFsplash10-0006-7900000000-6f067e2f5668b636c96c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019292
KNApSAcK IDNot Available
Chemspider ID4934351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428974
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .