4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C31H28ClN5O3 — CID 22632524

About 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632524) has the molecular formula C31H28ClN5O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 22632524
• Molecular Formula: C31H28ClN5O3
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.19
• IUPAC Name: 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C(c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3cc(C4=NCCN4)ccc32)cc1)N1CC=CC1
• InChI: InChI=1S/C31H28ClN5O3/c32-26-10-7-23(8-11-26)31(40)36-19-25-17-24(29-33-13-14-34-29)9-12-27(25)37(28(38)20-36)18-21-3-5-22(6-4-21)30(39)35-15-1-2-16-35/h1-12,17H,13-16,18-20H2,(H,33,34)
• InChIKey: TXOGCWKNBYCZCA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632524) is 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is O=C(c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3cc(C4=NCCN4)ccc32)cc1)N1CC=CC1.

What is the InChIKey of 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is TXOGCWKNBYCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c32-26-10-7-23(8-11-26)31(40)36-19-25-17-24(29-33-13-14-34-29)9-12-27(25)37(28(38)20-36)18-21-3-5-22(6-4-21)30(39)35-15-1-2-16-35/h1-12,17H,13-16,18-20H2,(H,33,34).

What are the key properties of 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 554.05 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).