(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-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: 209764
• Molecular Formular: C29H25ClFN3O3
• Molecular Mass: 517.9785032
• Monoisotopic Mass: 517.15684758
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(F)cccc1Cl)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C29H25ClFN3O3/c1-29-27-26(19-6-3-4-9-24(19)32-27)20(17-10-12-18(37-2)13-11-17)15-34(29)25(35)16-33(28(29)36)14-21-22(30)7-5-8-23(21)31/h3-13,20,32H,14-16H2,1-2H3/t20?,29-/m0/s1
• InChIKey: RMWSWKNBJDWHSZ-PRTIIRGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164265674
• PubChem CID: 16402945

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.476958
• LogD (pH = 7.4): 4.476958
• Log P: 4.476958
• Molar Refractivity: 139.4088 cm^3
• Polarizability: 54.44202 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds