12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-4-ium-4-olate

• ChemBase ID: 174623
• Molecular Formular: C18H13ClFN3O
• Molecular Mass: 341.7667232
• Monoisotopic Mass: 341.07311795
• SMILES: c1(c(cccc1)F)C1=NCc2n(c3c1cc(cc3)Cl)c([n+](c2)[O-])C
• Canonical SMILES: Clc1ccc2c(c1)C(=NCc1n2c(C)[n+](c1)[O-])c1ccccc1F
• InChI: InChI=1S/C18H13ClFN3O/c1-11-22(24)10-13-9-21-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-8,10H,9H2,1H3
• InChIKey: QVPQNEQZMOGERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-4-ium-4-olate
• IUPAC Traditional name: 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-4-ium-4-olate
• Synonyms: 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 2-Oxide; Midazolam 2-Oxide

Database IDs

• CAS Number: 59468-86-9
• PubChem SID: 164230533
• PubChem CID: 15563270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2025685
• LogD (pH = 7.4): 2.2045743
• Log P: 2.2046
• Molar Refractivity: 113.1155 cm^3
• Polarizability: 34.421753 Å^3
• Polar Surface Area: 42.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - M343050

A metabolite of Midazolam (M343000).