4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C30H21ClFN7O5 — CID 121348883

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348883) has the molecular formula C30H21ClFN7O5 and a molecular weight of 613.99 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348883
• Molecular Formula: C30H21ClFN7O5
• Molecular Weight: 613.99 g/mol
• Exact Mass: 613.13
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnc(=O)[nH]c4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
• InChI: InChI=1S/C30H21ClFN7O5/c31-22-5-2-6-24(25(22)32)39-15-23(36-37-39)28(41)38-12-11-20-19(17-13-33-30(44)34-14-17)3-1-4-21(20)26(38)27(40)35-18-9-7-16(8-10-18)29(42)43/h1-10,13-15,26H,11-12H2,(H,35,40)(H,42,43)(H,33,34,44)
• InChIKey: AQFZTFOSDHUZGJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.99
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348883) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnc(=O)[nH]c4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.

What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is AQFZTFOSDHUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClFN7O5/c31-22-5-2-6-24(25(22)32)39-15-23(36-37-39)28(41)38-12-11-20-19(17-13-33-30(44)34-14-17)3-1-4-21(20)26(38)27(40)35-18-9-7-16(8-10-18)29(42)43/h1-10,13-15,26H,11-12H2,(H,35,40)(H,42,43)(H,33,34,44).

What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 613.99 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).