15-(2-fluorophenyl)-12-methyl-11,13,14,16-tetraazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,14,16-heptaene

• ChemBase ID: 179946
• Molecular Formular: C20H15FN4
• Molecular Mass: 330.3583032
• Monoisotopic Mass: 330.12807472
• SMILES: Cc1nc2CCc3c(cccc3)c2c2nc(c3ccccc3F)nn12
• Canonical SMILES: Fc1ccccc1c1nc2n(n1)c(C)nc1c2c2ccccc2CC1
• InChI: InChI=1S/C20H15FN4/c1-12-22-17-11-10-13-6-2-3-7-14(13)18(17)20-23-19(24-25(12)20)15-8-4-5-9-16(15)21/h2-9H,10-11H2,1H3
• InChIKey: BAQABXKZSPPGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(2-fluorophenyl)-12-methyl-11,13,14,16-tetraazatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(10),2(7),3,5,11,14,16-heptaene
• IUPAC Traditional name: 15-(2-fluorophenyl)-12-methyl-11,13,14,16-tetraazatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(10),2(7),3,5,11,14,16-heptaene

Database IDs

• PubChem SID: 164235856
• PubChem CID: 71753077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.928007
• LogD (pH = 7.4): 4.9280643
• Log P: 4.9280653
• Molar Refractivity: 116.0085 cm^3
• Polarizability: 36.95993 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true