5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C24H19N5O3 — CID 122581981

About 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122581981) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• PubChem CID: 122581981
• Molecular Formula: C24H19N5O3
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.15
• IUPAC Name: 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• SMILES: C[C@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(C3CC3)ccc2-n2cnc(-c3cnco3)c21
• InChI: InChI=1S/C24H19N5O3/c1-14-24-23(21-11-25-13-32-21)26-12-28(24)19-9-8-16(15-6-7-15)10-18(19)22(27-14)17-4-2-3-5-20(17)29(30)31/h2-5,8-15H,6-7H2,1H3/t14-/m1/s1
• InChIKey: HBXXPOTYRKDSCL-CQSZACIVSA-N
• XLogP: 5.22
• TPSA: 99.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The IUPAC name of 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122581981) is 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

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

The canonical SMILES for 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C[C@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(C3CC3)ccc2-n2cnc(-c3cnco3)c21.

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

The InChIKey is HBXXPOTYRKDSCL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-14-24-23(21-11-25-13-32-21)26-12-28(24)19-9-8-16(15-6-7-15)10-18(19)22(27-14)17-4-2-3-5-20(17)29(30)31/h2-5,8-15H,6-7H2,1H3/t14-/m1/s1.

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

5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 425.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122581981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).