3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide

C30H28F2N6O2 — CID 66981500

About 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide

3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 66981500) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 66981500
• Molecular Formula: C30H28F2N6O2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: Cc1cnc(-c2ccc(-c3ccc(NC(=O)c4cc(F)cc(N5CCN(C)CC5)c4)cc3F)c3c2C(=O)NC3)[nH]1
• InChI: InChI=1S/C30H28F2N6O2/c1-17-15-33-28(35-17)24-6-5-22(25-16-34-30(40)27(24)25)23-4-3-20(14-26(23)32)36-29(39)18-11-19(31)13-21(12-18)38-9-7-37(2)8-10-38/h3-6,11-15H,7-10,16H2,1-2H3,(H,33,35)(H,34,40)(H,36,39)
• InChIKey: ZEPBSPPGKJJRDA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide (CID 66981500) is 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide is Cc1cnc(-c2ccc(-c3ccc(NC(=O)c4cc(F)cc(N5CCN(C)CC5)c4)cc3F)c3c2C(=O)NC3)[nH]1.

What is the InChIKey of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is ZEPBSPPGKJJRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-17-15-33-28(35-17)24-6-5-22(25-16-34-30(40)27(24)25)23-4-3-20(14-26(23)32)36-29(39)18-11-19(31)13-21(12-18)38-9-7-37(2)8-10-38/h3-6,11-15H,7-10,16H2,1-2H3,(H,33,35)(H,34,40)(H,36,39).

What are the key properties of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide?

3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 542.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 66981500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).