12-methyl-15-phenyl-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: 179945
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: Cc1nc2CCc3c(cccc3)c2c2nc(c3ccccc3)nn12
• Canonical SMILES: Cc1nc2CCc3c(c2c2n1nc(n2)c1ccccc1)cccc3
• InChI: InChI=1S/C20H16N4/c1-13-21-17-12-11-14-7-5-6-10-16(14)18(17)20-22-19(23-24(13)20)15-8-3-2-4-9-15/h2-10H,11-12H2,1H3
• InChIKey: KODIZDAKVYQGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-15-phenyl-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: 12-methyl-15-phenyl-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: 164235855
• PubChem CID: 71753076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.781028
• LogD (pH = 7.4): 4.7810936
• Log P: 4.7810946
• Molar Refractivity: 115.7921 cm^3
• Polarizability: 37.37381 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true