4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one

• ChemBase ID: 4268
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: O=c1[nH]ccc2c3c(c4c(c12)cc(F)cc4)nc([nH]3)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2nc([nH]1)C(C)(C)C
• InChI: InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
• InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one
• IUPAC Traditional name: 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one
• Synonyms: 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE

Database IDs

• PubChem SID: 160967700; 46505719
• PubChem CID: 5494425

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6546085
• LogD (pH = 7.4): 3.6646314
• Log P: 3.6652677
• Molar Refractivity: 87.156 cm^3
• Polarizability: 34.721176 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.91
• LOG S: -4.62
• Solubility (Water): 7.47e-03 g/l

DETAILS

DrugBank - DB04716

Drug information: experimental