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

C32H28ClFN6O5 — CID 121348764

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

4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348764) has the molecular formula C32H28ClFN6O5 and a molecular weight of 631.06 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348764
• Molecular Formula: C32H28ClFN6O5
• Molecular Weight: 631.06 g/mol
• Exact Mass: 630.18
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1=O
• InChI: InChI=1S/C32H28ClFN6O5/c1-37-14-15-38(17-27(37)41)25-6-2-4-22-21(25)12-13-40(29(22)30(42)36-20-10-8-19(9-11-20)32(44)45)31(43)24-16-39(18-35-24)26-7-3-5-23(33)28(26)34/h2-11,16,18,29H,12-15,17H2,1H3,(H,36,42)(H,44,45)
• InChIKey: HZAQQZFPWMLEIS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.06
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348764) is 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-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)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1=O.

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

The InChIKey is HZAQQZFPWMLEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN6O5/c1-37-14-15-38(17-27(37)41)25-6-2-4-22-21(25)12-13-40(29(22)30(42)36-20-10-8-19(9-11-20)32(44)45)31(43)24-16-39(18-35-24)26-7-3-5-23(33)28(26)34/h2-11,16,18,29H,12-15,17H2,1H3,(H,36,42)(H,44,45).

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

4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 631.06 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).