About 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 11584834) has the molecular formula C27H27Cl2FN8
and a molecular weight of 553.47 g/mol. Its IUPAC name is 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile |
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| PubChem CID | 11584834 |
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| Molecular Formula | C27H27Cl2FN8 |
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| Molecular Weight | 553.47 g/mol |
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| Exact Mass | 552.17 |
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| IUPAC Name | 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile |
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| SMILES | N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 |
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| InChI | InChI=1S/C27H27Cl2FN8/c28-23-12-19(5-6-25(23)30)34-26-18(14-31)15-33-27-22(26)11-20(13-24(27)29)32-16-21-17-38(36-35-21)10-9-37-7-3-1-2-4-8-37/h5-6,11-13,15,17,32H,1-4,7-10,16H2,(H,33,34) |
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| InChIKey | ZWFKJFUFYPOTKL-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 94.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.47 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 11584834) is 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is ZWFKJFUFYPOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN8/c28-23-12-19(5-6-25(23)30)34-26-18(14-31)15-33-27-22(26)11-20(13-24(27)29)32-16-21-17-38(36-35-21)10-9-37-7-3-1-2-4-8-37/h5-6,11-13,15,17,32H,1-4,7-10,16H2,(H,33,34).
What are the key properties of 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 553.47 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 11584834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).