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

C24H19IN4O — CID 122581975

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

5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122581975) has the molecular formula C24H19IN4O and a molecular weight of 506.35 g/mol. Its IUPAC name is 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• PubChem CID: 122581975
• Molecular Formula: C24H19IN4O
• Molecular Weight: 506.35 g/mol
• Exact Mass: 506.06
• IUPAC Name: 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• SMILES: C[C@H]1N=C(c2ccccc2I)c2cc(C3CC3)ccc2-n2cnc(-c3cnco3)c21
• InChI: InChI=1S/C24H19IN4O/c1-14-24-23(21-11-26-13-30-21)27-12-29(24)20-9-8-16(15-6-7-15)10-18(20)22(28-14)17-4-2-3-5-19(17)25/h2-5,8-15H,6-7H2,1H3/t14-/m1/s1
• InChIKey: DYGHVKHGYMWDPC-CQSZACIVSA-N
• XLogP: 5.92
• TPSA: 56.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122581975) is 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

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

The canonical SMILES for 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C[C@H]1N=C(c2ccccc2I)c2cc(C3CC3)ccc2-n2cnc(-c3cnco3)c21.

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

The InChIKey is DYGHVKHGYMWDPC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19IN4O/c1-14-24-23(21-11-26-13-30-21)27-12-29(24)20-9-8-16(15-6-7-15)10-18(20)22(28-14)17-4-2-3-5-19(17)25/h2-5,8-15H,6-7H2,1H3/t14-/m1/s1.

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

5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 506.35 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122581975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).