[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H28N4O3 — CID 59604499

About [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604499) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 59604499
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: COc1ccc(-c2ccc(C(=O)N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n2C)cc1
• InChI: InChI=1S/C30H28N4O3/c1-19-31-25-10-6-22(17-26(25)32-19)21-7-13-29-23(16-21)18-34(14-15-37-29)30(35)28-12-11-27(33(28)2)20-4-8-24(36-3)9-5-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,31,32)
• InChIKey: DGYVKLPJPWVYMG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604499) is [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COc1ccc(-c2ccc(C(=O)N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n2C)cc1.

What is the InChIKey of [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is DGYVKLPJPWVYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-19-31-25-10-6-22(17-26(25)32-19)21-7-13-29-23(16-21)18-34(14-15-37-29)30(35)28-12-11-27(33(28)2)20-4-8-24(36-3)9-5-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,31,32).

What are the key properties of [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 492.58 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).