N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide

C31H33N5O4 — CID 143150314

About N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide

N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 143150314) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 143150314
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)CC(Cn3c(=O)[nH]c4ccccc43)C2=O)C(C)C)cc1
• InChI: InChI=1S/C31H33N5O4/c1-22(2)36(25-13-15-26(40-3)16-14-25)29(37)21-34-18-17-33(24-9-5-4-6-10-24)19-23(30(34)38)20-35-28-12-8-7-11-27(28)32-31(35)39/h4-18,22-23H,19-21H2,1-3H3,(H,32,39)
• InChIKey: KOLXIGMXKWLSQI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide (CID 143150314) is N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)CC(Cn3c(=O)[nH]c4ccccc43)C2=O)C(C)C)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is KOLXIGMXKWLSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-22(2)36(25-13-15-26(40-3)16-14-25)29(37)21-34-18-17-33(24-9-5-4-6-10-24)19-23(30(34)38)20-35-28-12-8-7-11-27(28)32-31(35)39/h4-18,22-23H,19-21H2,1-3H3,(H,32,39).

What are the key properties of N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 539.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 143150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).