About tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 140717878) has the molecular formula C31H26ClFN6O4
and a molecular weight of 601.04 g/mol. Its IUPAC name is tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate |
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| PubChem CID | 140717878 |
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| Molecular Formula | C31H26ClFN6O4 |
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| Molecular Weight | 601.04 g/mol |
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| Exact Mass | 600.17 |
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| IUPAC Name | tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate |
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| SMILES | CC(C)(C)OC(=O)c1ccc(NC(=O)C2c3cccc(C#N)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1 |
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| InChI | InChI=1S/C31H26ClFN6O4/c1-31(2,3)43-30(42)18-10-12-20(13-11-18)35-28(40)27-22-7-4-6-19(16-34)21(22)14-15-38(27)29(41)24-17-39(37-36-24)25-9-5-8-23(32)26(25)33/h4-13,17,27H,14-15H2,1-3H3,(H,35,40) |
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| InChIKey | AXXSGFOHRMTWMU-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 130.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.04 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 140717878) is tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C2c3cccc(C#N)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is AXXSGFOHRMTWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN6O4/c1-31(2,3)43-30(42)18-10-12-20(13-11-18)35-28(40)27-22-7-4-6-19(16-34)21(22)14-15-38(27)29(41)24-17-39(37-36-24)25-9-5-8-23(32)26(25)33/h4-13,17,27H,14-15H2,1-3H3,(H,35,40).
What are the key properties of tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 601.04 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 140717878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).