(2S)-9-(2-methoxyphenyl)-2-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208865
• Molecular Formular: C30H26F3N3O3
• Molecular Mass: 533.5409496
• Monoisotopic Mass: 533.19262637
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(C(F)(F)F)ccc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H26F3N3O3/c1-29-27-26(21-11-3-5-12-23(21)34-27)22(20-10-4-6-13-24(20)39-2)16-36(29)25(37)17-35(28(29)38)15-18-8-7-9-19(14-18)30(31,32)33/h3-14,22,34H,15-17H2,1-2H3/t22?,29-/m0/s1
• InChIKey: AOEBYLKONGXLCO-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2-methyl-4-{[3-(trifluoromethyl)phenyl]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-methoxyphenyl)-2-methyl-4-{[3-(trifluoromethyl)phenyl]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: 164264775
• PubChem CID: 16402473

CALCULATED PROPERTIES

• Acid pKa: 14.90113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.60806
• LogD (pH = 7.4): 4.60806
• Log P: 4.60806
• Molar Refractivity: 140.3613 cm^3
• Polarizability: 53.854256 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds