11-(6-chloro-2-fluoro-3-methoxyphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 816911
• Molecular Formular: C15H10ClFN4O2
• Molecular Mass: 332.7169032
• Monoisotopic Mass: 332.04763148
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(ccc1Cl)OC)F
• Canonical SMILES: COc1ccc(c(c1F)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)Cl
• InChI: InChI=1S/C15H10ClFN4O2/c1-23-11-3-2-6(16)12(13(11)17)14-18-7-4-9-10(5-8(7)19-14)21-15(22)20-9/h2-5H,1H3,(H,18,19)(H2,20,21,22)
• InChIKey: LNUHIDZJEWCSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(6-chloro-2-fluoro-3-methoxyphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-(6-chloro-2-fluoro-3-methoxyphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-(6-chloro-2-fluoro-3-methoxyphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.494318
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0449374
• LogD (pH = 7.4): 3.0451992
• Log P: 3.0455132
• Molar Refractivity: 95.4913 cm^3
• Polarizability: 32.44464 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.64
• LOG S: -5.85
• Polar Surface Area: 86.56 Å^2
• Rotatable Bonds: 2