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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:11:37 UTC
Update Date2023-02-21 17:27:05 UTC
HMDB IDHMDB0039664
Secondary Accession Numbers
  • HMDB39664
Metabolite Identification
Common Name7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one
Description7-Ethyl-2,3,6,7-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 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one.
Structure
Data?1677000425
SynonymsNot Available
Chemical FormulaC11H15NO
Average Molecular Weight177.2429
Monoisotopic Molecular Weight177.115364107
IUPAC Name7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one
Traditional Name7-ethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one
CAS Registry Number97826-69-2
SMILES
CCC1CC2=C(NCCC=C2)C1=O
InChI Identifier
InChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3
InChI KeyPESXRLFXJXVCHS-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP1.67ALOGPS
logP1.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.18 m³·mol⁻¹ChemAxon
Polarizability20.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.39531661259
DarkChem[M-H]-139.07831661259
DeepCCS[M+H]+140.26330932474
DeepCCS[M-H]-136.43530932474
DeepCCS[M-2H]-173.79430932474
DeepCCS[M+Na]+149.33330932474
AllCCS[M+H]+139.232859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-144.932859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-oneCCC1CC2=C(NCCC=C2)C1=O2479.3Standard polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-oneCCC1CC2=C(NCCC=C2)C1=O1759.7Standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-oneCCC1CC2=C(NCCC=C2)C1=O1622.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2)C11865.1Semi standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2)C11710.7Standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2CCC1CC2=C(C1=O)N([Si](C)(C)C)CCC=C21808.1Semi standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2CCC1CC2=C(C1=O)N([Si](C)(C)C)CCC=C21641.8Standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2[Si](C)(C)C)C11942.1Semi standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2[Si](C)(C)C)C11795.7Standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2)C12055.5Semi standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2)C11885.7Standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2CCC1CC2=C(C1=O)N([Si](C)(C)C(C)(C)C)CCC=C22017.1Semi standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2CCC1CC2=C(C1=O)N([Si](C)(C)C(C)(C)C)CCC=C21865.0Standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2[Si](C)(C)C(C)(C)C)C12316.0Semi standard non polar33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2[Si](C)(C)C(C)(C)C)C12151.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-3900000000-dd0ee720a253fc93593d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[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 - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOFsplash10-004i-0900000000-244cdd0f89a1a80fdeb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOFsplash10-06vi-2900000000-89a19e6ff428335cceaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOFsplash10-0pvl-9300000000-f3440c2fd32f67c294df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOFsplash10-004i-0900000000-269430038d95a6f58a092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOFsplash10-004i-1900000000-527cb9833ee3b5c2efb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOFsplash10-0udl-9500000000-987ba47af0a9ac0599252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOFsplash10-004i-0900000000-04fcceb4326c5f8f7d5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOFsplash10-004i-0900000000-5fb7eb89a435484f0e372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOFsplash10-00dm-2900000000-eecbc2055c9d5bc8d6e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOFsplash10-004i-0900000000-c062fe74bb79b745dd252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOFsplash10-01t9-0900000000-4597f7c9b76aaac67b362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOFsplash10-0abl-5900000000-a058f8d8eeaa8270916c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB019293
KNApSAcK IDNot Available
Chemspider ID35014850
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86131868
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .