4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid

C37H35FN4O6 — CID 143711529

About 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid

4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid (PubChem CID 143711529) has the molecular formula C37H35FN4O6 and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid
• PubChem CID: 143711529
• Molecular Formula: C37H35FN4O6
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.25
• IUPAC Name: 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid
• SMILES: Cc1ccccc1C(C)COC(=O)Nc1ccc(-c2cc(C(=O)O)ccc2F)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1
• InChI: InChI=1S/C37H35FN4O6/c1-22-6-4-5-7-29(22)23(2)21-48-37(47)41-28-11-12-30(32-17-25(36(45)46)9-13-33(32)38)26(16-28)20-42(3)34(43)19-40-27-10-8-24-14-15-39-35(44)31(24)18-27/h4-18,23,40H,19-21H2,1-3H3,(H,39,44)(H,41,47)(H,45,46)
• InChIKey: OKQVGTLXEWDIQV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid?

The IUPAC name of 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid (CID 143711529) is 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid.

What is the SMILES notation for 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid?

The canonical SMILES for 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid is Cc1ccccc1C(C)COC(=O)Nc1ccc(-c2cc(C(=O)O)ccc2F)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1.

What is the InChIKey of 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid?

The InChIKey is OKQVGTLXEWDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O6/c1-22-6-4-5-7-29(22)23(2)21-48-37(47)41-28-11-12-30(32-17-25(36(45)46)9-13-33(32)38)26(16-28)20-42(3)34(43)19-40-27-10-8-24-14-15-39-35(44)31(24)18-27/h4-18,23,40H,19-21H2,1-3H3,(H,39,44)(H,41,47)(H,45,46).

What are the key properties of 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid?

4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid has a molecular weight of 650.71 g/mol, XLogP of 6.76, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid is sourced from PubChem (CID 143711529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).