4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid

C34H30FN5O4 — CID 146380981

About 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid

4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 146380981) has the molecular formula C34H30FN5O4 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 146380981
• Molecular Formula: C34H30FN5O4
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.23
• IUPAC Name: 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
• SMILES: COc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)cc2C1=O
• InChI: InChI=1S/C34H30FN5O4/c1-44-30-13-10-24(35)19-27(30)31(32-36-28-4-2-3-5-29(28)37-32)40-20-23-7-6-22(18-26(23)33(40)41)21-8-11-25(12-9-21)38-14-16-39(17-15-38)34(42)43/h2-13,18-19,31H,14-17,20H2,1H3,(H,36,37)(H,42,43)
• InChIKey: YBKYQUVQLULAFJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 102.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid (CID 146380981) is 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid is COc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)cc2C1=O.

What is the InChIKey of 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?

The InChIKey is YBKYQUVQLULAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O4/c1-44-30-13-10-24(35)19-27(30)31(32-36-28-4-2-3-5-29(28)37-32)40-20-23-7-6-22(18-26(23)33(40)41)21-8-11-25(12-9-21)38-14-16-39(17-15-38)34(42)43/h2-13,18-19,31H,14-17,20H2,1H3,(H,36,37)(H,42,43).

What are the key properties of 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?

4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 591.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146380981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).