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

C23H17BrN4O3 — CID 134309536

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

(4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309536) has the molecular formula C23H17BrN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 134309536
• Molecular Formula: C23H17BrN4O3
• Molecular Weight: 477.32 g/mol
• Exact Mass: 476.05
• IUPAC Name: (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: Cc1ccoc1-c1ncn2c1[C@@H](C)N=C(c1ccccc1[N+](=O)[O-])c1cc(Br)ccc1-2
• InChI: InChI=1S/C23H17BrN4O3/c1-13-9-10-31-23(13)21-22-14(2)26-20(16-5-3-4-6-19(16)28(29)30)17-11-15(24)7-8-18(17)27(22)12-25-21/h3-12,14H,1-2H3/t14-/m1/s1
• InChIKey: VIAKJMPYCNBJER-CQSZACIVSA-N
• XLogP: 6.02
• TPSA: 86.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.32
LogP ≤ 5	6.02
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-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?

The IUPAC name of (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309536) is (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

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

The canonical SMILES for (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is Cc1ccoc1-c1ncn2c1[C@@H](C)N=C(c1ccccc1[N+](=O)[O-])c1cc(Br)ccc1-2.

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

The InChIKey is VIAKJMPYCNBJER-CQSZACIVSA-N. The full InChI is InChI=1S/C23H17BrN4O3/c1-13-9-10-31-23(13)21-22-14(2)26-20(16-5-3-4-6-19(16)28(29)30)17-11-15(24)7-8-18(17)27(22)12-25-21/h3-12,14H,1-2H3/t14-/m1/s1.

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

(4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 477.32 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).