tert-butyl 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-cyano-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C31H26ClFN6O4 — CID 140717878

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
• PubChem CID: 140717878
• Molecular Formula: C31H26ClFN6O4
• Molecular Weight: 601.04 g/mol
• Exact Mass: 600.17
• 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
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)C2c3cccc(C#N)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
• 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)
• InChIKey: AXXSGFOHRMTWMU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 130.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.04
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).