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

C31H29ClFN7O4 — CID 121348915

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

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348915) has the molecular formula C31H29ClFN7O4 and a molecular weight of 618.07 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348915
• Molecular Formula: C31H29ClFN7O4
• Molecular Weight: 618.07 g/mol
• Exact Mass: 617.20
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C31H29ClFN7O4/c1-37-14-16-38(17-15-37)25-6-2-4-22-21(25)12-13-39(28(22)29(41)34-20-10-8-19(9-11-20)31(43)44)30(42)24-18-40(36-35-24)26-7-3-5-23(32)27(26)33/h2-11,18,28H,12-17H2,1H3,(H,34,41)(H,43,44)
• InChIKey: POLUXRBRQBKZOB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.07
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348915) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

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

The InChIKey is POLUXRBRQBKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O4/c1-37-14-16-38(17-15-37)25-6-2-4-22-21(25)12-13-39(28(22)29(41)34-20-10-8-19(9-11-20)31(43)44)30(42)24-18-40(36-35-24)26-7-3-5-23(32)27(26)33/h2-11,18,28H,12-17H2,1H3,(H,34,41)(H,43,44).

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

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 618.07 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).