benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

C33H25N7O7 — CID 10009204

About benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 10009204) has the molecular formula C33H25N7O7 and a molecular weight of 631.61 g/mol. Its IUPAC name is benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
• PubChem CID: 10009204
• Molecular Formula: C33H25N7O7
• Molecular Weight: 631.61 g/mol
• Exact Mass: 631.18
• IUPAC Name: benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
• SMILES: O=C(NC1N=C(c2ccccc2)c2ccccc2N(Cc2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cn2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C33H25N7O7/c41-32-31(36-33(42)47-20-22-9-3-1-4-10-22)35-30(23-11-5-2-6-12-23)26-13-7-8-14-27(26)38(32)19-24-18-37(21-34-24)28-16-15-25(39(43)44)17-29(28)40(45)46/h1-18,21,31H,19-20H2,(H,36,42)
• InChIKey: OTNFNAWYNYLYRK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 175.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (CID 10009204) is benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is O=C(NC1N=C(c2ccccc2)c2ccccc2N(Cc2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cn2)C1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?

The InChIKey is OTNFNAWYNYLYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7O7/c41-32-31(36-33(42)47-20-22-9-3-1-4-10-22)35-30(23-11-5-2-6-12-23)26-13-7-8-14-27(26)38(32)19-24-18-37(21-34-24)28-16-15-25(39(43)44)17-29(28)40(45)46/h1-18,21,31H,19-20H2,(H,36,42).

What are the key properties of benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?

benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 631.61 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).