Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 17:36:38 UTC |
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Update Date | 2021-09-26 23:13:01 UTC |
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HMDB ID | HMDB0256971 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pyridone 6 |
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Description | 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one, also known as jak I inhibitor, belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyridone 6 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyridone 6 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1 InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) |
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Synonyms | Value | Source |
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JAK I inhibitor | ChEBI | 2-Tert-butyl-9-fluoro-3,6-dihydro-7H-benz(H)imidazo(4,5-F)isoquinoline-7-one | MeSH |
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Chemical Formula | C18H16FN3O |
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Average Molecular Weight | 309.3375 |
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Monoisotopic Molecular Weight | 309.127740354 |
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IUPAC Name | 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one |
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Traditional Name | 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1 |
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InChI Identifier | InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) |
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InChI Key | VNDWQCSOSCCWIP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoquinolines and derivatives |
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Sub Class | Isoquinolones and derivatives |
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Direct Parent | Isoquinolones and derivatives |
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Alternative Parents | |
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Substituents | - Isoquinolone
- Naphthalene
- Benzimidazole
- Pyridinone
- Aryl fluoride
- Aryl halide
- Benzenoid
- Pyridine
- Azole
- Imidazole
- Heteroaromatic compound
- Lactam
- Azacycle
- Organohalogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organofluoride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Not Available |
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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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Pyridone 6,1TMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2[NH]1 | 3061.0 | Semi standard non polar | 33892256 | Pyridone 6,1TMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2[NH]1 | 2740.7 | Standard non polar | 33892256 | Pyridone 6,1TMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2[NH]1 | 3249.3 | Standard polar | 33892256 | Pyridone 6,1TMS,isomer #2 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C | 3016.0 | Semi standard non polar | 33892256 | Pyridone 6,1TMS,isomer #2 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C | 2684.6 | Standard non polar | 33892256 | Pyridone 6,1TMS,isomer #2 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C | 3128.1 | Standard polar | 33892256 | Pyridone 6,2TMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2N1[Si](C)(C)C | 3044.3 | Semi standard non polar | 33892256 | Pyridone 6,2TMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2N1[Si](C)(C)C | 2778.1 | Standard non polar | 33892256 | Pyridone 6,2TMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2N1[Si](C)(C)C | 3046.2 | Standard polar | 33892256 | Pyridone 6,1TBDMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2[NH]1 | 3320.2 | Semi standard non polar | 33892256 | Pyridone 6,1TBDMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2[NH]1 | 2895.0 | Standard non polar | 33892256 | Pyridone 6,1TBDMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2[NH]1 | 3320.1 | Standard polar | 33892256 | Pyridone 6,1TBDMS,isomer #2 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C(C)(C)C | 3194.6 | Semi standard non polar | 33892256 | Pyridone 6,1TBDMS,isomer #2 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C(C)(C)C | 2871.8 | Standard non polar | 33892256 | Pyridone 6,1TBDMS,isomer #2 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C(C)(C)C | 3187.7 | Standard polar | 33892256 | Pyridone 6,2TBDMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2N1[Si](C)(C)C(C)(C)C | 3408.6 | Semi standard non polar | 33892256 | Pyridone 6,2TBDMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2N1[Si](C)(C)C(C)(C)C | 3132.6 | Standard non polar | 33892256 | Pyridone 6,2TBDMS,isomer #1 | CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2N1[Si](C)(C)C(C)(C)C | 3203.8 | Standard polar | 33892256 |
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