13-amino-11-(4-fluorophenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile

• ChemBase ID: 229898
• Molecular Formular: C19H10FN5
• Molecular Mass: 327.3146032
• Monoisotopic Mass: 327.09202357
• SMILES: n12c(c(c(c(c1N)C#N)c1ccc(cc1)F)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(c2ccc(cc2)F)c(C#N)c2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C19H10FN5/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)25-16-4-2-1-3-15(16)24-19(25)14(17)10-22/h1-8H,23H2
• InChIKey: XXKPSWDJOOCQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-11-(4-fluorophenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• IUPAC Traditional name: 13-amino-11-(4-fluorophenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• Synonyms: 1-Amino-3-(4-fluoro-phenyl)-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile

Database IDs

• MDL Number: MFCD00694293
• PubChem SID: 164285808
• PubChem CID: 830217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8983314
• LogD (pH = 7.4): 2.9263916
• Log P: 2.9267623
• Molar Refractivity: 92.6416 cm^3
• Polarizability: 36.219753 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%