(2S)-9-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 204889
• Molecular Formular: C28H23ClFN3O2
• Molecular Mass: 487.9525232
• Monoisotopic Mass: 487.14628289
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C28H23ClFN3O2/c1-28-26-25(20-7-3-5-9-23(20)31-26)21(19-6-2-4-8-22(19)29)15-33(28)24(34)16-32(27(28)35)14-17-10-12-18(30)13-11-17/h2-13,21,31H,14-16H2,1H3/t21?,28-/m0/s1
• InChIKey: CEWPJCJGOJWZQT-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164260799
• PubChem CID: 16401235

CALCULATED PROPERTIES

• Acid pKa: 14.901646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6346292
• LogD (pH = 7.4): 4.6346292
• Log P: 4.6346292
• Molar Refractivity: 132.9456 cm^3
• Polarizability: 51.912136 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds