N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide

C28H36ClN6O3P — CID 123403076

About N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide

N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide (PubChem CID 123403076) has the molecular formula C28H36ClN6O3P and a molecular weight of 571.06 g/mol. Its IUPAC name is N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
• PubChem CID: 123403076
• Molecular Formula: C28H36ClN6O3P
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCN(C)C)C2)cc(P(C)(C)=O)n1
• InChI: InChI=1S/C28H36ClN6O3P/c1-19-16-20(17-24(30-19)39(4,5)38)27(37)32-28-31-23-12-8-11-22(29)26(23)35(28)21-10-6-7-15-34(18-21)25(36)13-9-14-33(2)3/h8-9,11-13,16-17,21H,6-7,10,14-15,18H2,1-5H3,(H,31,32,37)
• InChIKey: RWFZOCMKERWXEI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide?

The IUPAC name of N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide (CID 123403076) is N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide?

The canonical SMILES for N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCN(C)C)C2)cc(P(C)(C)=O)n1.

What is the InChIKey of N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide?

The InChIKey is RWFZOCMKERWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN6O3P/c1-19-16-20(17-24(30-19)39(4,5)38)27(37)32-28-31-23-12-8-11-22(29)26(23)35(28)21-10-6-7-15-34(18-21)25(36)13-9-14-33(2)3/h8-9,11-13,16-17,21H,6-7,10,14-15,18H2,1-5H3,(H,31,32,37).

What are the key properties of N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide?

N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide has a molecular weight of 571.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 123403076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).