(2S)-13-methoxy-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: 203677
• Molecular Formular: C24H22F3N3O3
• Molecular Mass: 457.4449896
• Monoisotopic Mass: 457.16132624
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O3/c1-23-21-17(18-11-16(33-2)6-7-19(18)28-21)8-9-30(23)20(31)13-29(22(23)32)12-14-4-3-5-15(10-14)24(25,26)27/h3-7,10-11,28H,8-9,12-13H2,1-2H3/t23-/m0/s1
• InChIKey: YMSJSKULTIOYBO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-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)-13-methoxy-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: 164259587
• PubChem CID: 6571328

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.109283
• LogD (pH = 7.4): 3.109283
• Log P: 3.109283
• Molar Refractivity: 115.7947 cm^3
• Polarizability: 44.329395 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds