(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

C22H15BrN4O3 — CID 134309556

About (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309556) has the molecular formula C22H15BrN4O3 and a molecular weight of 463.29 g/mol. Its IUPAC name is (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 134309556
• Molecular Formula: C22H15BrN4O3
• Molecular Weight: 463.29 g/mol
• Exact Mass: 462.03
• IUPAC Name: (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: C[C@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(Br)ccc2-n2cnc(-c3ccco3)c21
• InChI: InChI=1S/C22H15BrN4O3/c1-13-22-21(19-7-4-10-30-19)24-12-26(22)17-9-8-14(23)11-16(17)20(25-13)15-5-2-3-6-18(15)27(28)29/h2-13H,1H3/t13-/m1/s1
• InChIKey: MGFOUTWCLZOENM-CYBMUJFWSA-N
• XLogP: 5.72
• TPSA: 86.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.29
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
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 (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?

The IUPAC name of (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309556) is (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

What is the SMILES notation for (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?

The canonical SMILES for (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is C[C@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.

What is the InChIKey of (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?

The InChIKey is MGFOUTWCLZOENM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H15BrN4O3/c1-13-22-21(19-7-4-10-30-19)24-12-26(22)17-9-8-14(23)11-16(17)20(25-13)15-5-2-3-6-18(15)27(28)29/h2-13H,1H3/t13-/m1/s1.

What are the key properties of (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?

(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 463.29 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).