(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-chlorophenyl)-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: 210884
• Molecular Formular: C28H22Cl2FN3O2
• Molecular Mass: 522.3975832
• Monoisotopic Mass: 521.10731054
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1F)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C28H22Cl2FN3O2/c1-28-26-25(18-5-2-3-8-23(18)32-26)19(16-9-11-17(29)12-10-16)14-34(28)24(35)15-33(27(28)36)13-20-21(30)6-4-7-22(20)31/h2-12,19,32H,13-15H2,1H3/t19?,28-/m0/s1
• InChIKey: CPNJBDPBBDENNU-JEBGQCBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-chlorophenyl)-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)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-chlorophenyl)-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: 164266794
• PubChem CID: 16403536

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2386737
• LogD (pH = 7.4): 5.2386737
• Log P: 5.2386737
• Molar Refractivity: 137.7504 cm^3
• Polarizability: 53.795372 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds