1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C32H27N5O5 — CID 75176595

About 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 75176595) has the molecular formula C32H27N5O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 75176595
• Molecular Formula: C32H27N5O5
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.20
• IUPAC Name: 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2C)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C32H27N5O5/c1-20-11-6-7-14-23(20)28(38)19-36-27-17-9-8-15-24(27)29(22-12-4-3-5-13-22)34-30(31(36)39)35-32(40)33-25-16-10-18-26(21(25)2)37(41)42/h3-18,30H,19H2,1-2H3,(H2,33,35,40)
• InChIKey: RRNODGQZDXOKOO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 134.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 75176595) is 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2C)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The InChIKey is RRNODGQZDXOKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O5/c1-20-11-6-7-14-23(20)28(38)19-36-27-17-9-8-15-24(27)29(22-12-4-3-5-13-22)34-30(31(36)39)35-32(40)33-25-16-10-18-26(21(25)2)37(41)42/h3-18,30H,19H2,1-2H3,(H2,33,35,40).

What are the key properties of 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 561.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 75176595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).