(4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

C25H20FN3O — CID 134309479

About (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

(4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309479) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 134309479
• Molecular Formula: C25H20FN3O
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.16
• IUPAC Name: (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: C[C@@H]1N=C(c2ccccc2F)c2cc(C3CC3)ccc2-n2cnc(-c3ccco3)c21
• InChI: InChI=1S/C25H20FN3O/c1-15-25-24(22-7-4-12-30-22)27-14-29(25)21-11-10-17(16-8-9-16)13-19(21)23(28-15)18-5-2-3-6-20(18)26/h2-7,10-16H,8-9H2,1H3/t15-/m0/s1
• InChIKey: VUCJDZLGZWLNOF-HNNXBMFYSA-N
• XLogP: 6.06
• TPSA: 43.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The IUPAC name of (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309479) is (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

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

The canonical SMILES for (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is C[C@@H]1N=C(c2ccccc2F)c2cc(C3CC3)ccc2-n2cnc(-c3ccco3)c21.

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

The InChIKey is VUCJDZLGZWLNOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-15-25-24(22-7-4-12-30-22)27-14-29(25)21-11-10-17(16-8-9-16)13-19(21)23(28-15)18-5-2-3-6-20(18)26/h2-7,10-16H,8-9H2,1H3/t15-/m0/s1.

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

(4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 397.45 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).