Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:11:31 UTC |
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Update Date | 2023-02-21 17:27:04 UTC |
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HMDB ID | HMDB0039662 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one |
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Description | 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 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one. |
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Structure | InChI=1S/C9H11NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h1,3,10H,2,4-6H2 |
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Synonyms | Value | Source |
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2,3,6,7-tetrahydro-Cyclopent[b]azepin-8(1H)-one | HMDB | 2,3,6,7-Tetrahydrocyclopenta[b]azepin-8(1H)-one | HMDB |
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Chemical Formula | C9H11NO |
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Average Molecular Weight | 149.1897 |
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Monoisotopic Molecular Weight | 149.084063979 |
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IUPAC Name | 1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one |
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Traditional Name | 1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one |
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CAS Registry Number | 97826-65-8 |
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SMILES | O=C1CCC2=C1NCCC=C2 |
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InChI Identifier | InChI=1S/C9H11NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h1,3,10H,2,4-6H2 |
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InChI Key | HGKSXIDVUZUHNI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azepines |
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Sub Class | Not Available |
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Direct Parent | Azepines |
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Alternative Parents | |
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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
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1 | C[Si](C)(C)OC1=CCC2=C1NCCC=C2 | 1718.7 | Semi standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1 | C[Si](C)(C)OC1=CCC2=C1NCCC=C2 | 1553.4 | Standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2 | C[Si](C)(C)N1CCC=CC2=C1C(=O)CC2 | 1726.2 | Semi standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2 | C[Si](C)(C)N1CCC=CC2=C1C(=O)CC2 | 1520.2 | Standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1 | C[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C)CCC=C2 | 1828.7 | Semi standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1 | C[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C)CCC=C2 | 1652.6 | Standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCC2=C1NCCC=C2 | 1938.8 | Semi standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCC2=C1NCCC=C2 | 1724.9 | Standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC=CC2=C1C(=O)CC2 | 1947.2 | Semi standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC=CC2=C1C(=O)CC2 | 1746.3 | Standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C(C)(C)C)CCC=C2 | 2238.4 | Semi standard non polar | 33892256 | 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCC2=C1N([Si](C)(C)C(C)(C)C)CCC=C2 | 1980.4 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-3900000000-18542e8a94152f14d155 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOF | splash10-0udi-0900000000-5e7a0ca24ca550b54f7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOF | splash10-0udi-1900000000-afb87d36476ae6c44b3d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOF | splash10-0zfu-9200000000-bf5e896a4e369a33cc19 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOF | splash10-0002-0900000000-b3f081f26806132dee06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOF | splash10-0002-1900000000-84367039d9cc0168d09a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOF | splash10-0f6x-9200000000-93a2a1269d8ed7c3033a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOF | splash10-0udi-0900000000-1c34574dfeb4da9972b4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOF | splash10-0ue9-0900000000-62a8e142026c973df97b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOF | splash10-0ar3-6900000000-1339c76c65906bfc23aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOF | splash10-0002-0900000000-501cee3100f52e247e05 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOF | splash10-0002-0900000000-9037e966ca6cfad67bf3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOF | splash10-0006-6900000000-556b9e660bc51b50ddb5 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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