(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethylphenyl)-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: 210954
• Molecular Formular: C30H27ClFN3O2
• Molecular Mass: 516.0056832
• Monoisotopic Mass: 515.17758302
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1F)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C30H27ClFN3O2/c1-3-18-11-13-19(14-12-18)21-16-35-26(36)17-34(15-22-23(31)8-6-9-24(22)32)29(37)30(35,2)28-27(21)20-7-4-5-10-25(20)33-28/h4-14,21,33H,3,15-17H2,1-2H3/t21?,30-/m0/s1
• InChIKey: LXIGWWVOOHKJIN-LOGQOBJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethylphenyl)-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-ethylphenyl)-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: 164266864
• PubChem CID: 16403576

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.592619
• LogD (pH = 7.4): 5.592619
• Log P: 5.592619
• Molar Refractivity: 142.5878 cm^3
• Polarizability: 55.522015 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds