12-bromo-9-(2-fluorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,8,10,12-hexaene

• ChemBase ID: 127439
• Molecular Formular: C17H12BrFN4
• Molecular Mass: 371.2063832
• Monoisotopic Mass: 370.02293662
• SMILES: Fc1ccccc1C1=NCc2n(c3c1cc(Br)cc3)c(nn2)C
• Canonical SMILES: Brc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1F
• InChI: InChI=1S/C17H12BrFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
• InChIKey: VXGSZBZQCBNUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-9-(2-fluorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,8,10,12-hexaene
• IUPAC Traditional name: flubromazolam
• Synonyms: Flubromazolam

Database IDs

• CAS Number: 612526-40-6
• PubChem SID: 162221760
• PubChem CID: 21930924
• Wikipedia Title: Flubromazolam

CALCULATED PROPERTIES

• Acid pKa: 18.290012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7714353
• LogD (pH = 7.4): 2.7871954
• Log P: 2.7874
• Molar Refractivity: 101.9134 cm^3
• Polarizability: 33.9802 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true