N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide

C29H22FN7O2 — CID 11857919

About N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide

N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide (PubChem CID 11857919) has the molecular formula C29H22FN7O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
• PubChem CID: 11857919
• Molecular Formula: C29H22FN7O2
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
• SMILES: O=C(NCC(C(=O)Nc1ncc[nH]1)c1ccccc1F)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
• InChI: InChI=1S/C29H22FN7O2/c30-22-8-4-3-7-20(22)21(28(39)37-29-31-11-12-32-29)16-34-27(38)18-9-10-23-24(14-18)36-26(35-23)25-13-17-5-1-2-6-19(17)15-33-25/h1-15,21H,16H2,(H,34,38)(H,35,36)(H2,31,32,37,39)
• InChIKey: JXRMNKFHNKLJCF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide (CID 11857919) is N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide is O=C(NCC(C(=O)Nc1ncc[nH]1)c1ccccc1F)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.

What is the InChIKey of N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

The InChIKey is JXRMNKFHNKLJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7O2/c30-22-8-4-3-7-20(22)21(28(39)37-29-31-11-12-32-29)16-34-27(38)18-9-10-23-24(14-18)36-26(35-23)25-13-17-5-1-2-6-19(17)15-33-25/h1-15,21H,16H2,(H,34,38)(H,35,36)(H2,31,32,37,39).

What are the key properties of N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 519.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11857919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).