(2S)-12-methoxy-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 203516
• Molecular Formular: C22H18F3N3O3
• Molecular Mass: 429.3918296
• Monoisotopic Mass: 429.13002611
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H18F3N3O3/c1-21-18-13(14-11-12(31-2)7-8-16(14)26-18)9-10-27(21)20(30)28(19(21)29)17-6-4-3-5-15(17)22(23,24)25/h3-8,11,26H,9-10H2,1-2H3/t21-/m0/s1
• InChIKey: YKWVHFVGSQCOCI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-12-methoxy-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164259426
• PubChem CID: 6571248

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8031142
• LogD (pH = 7.4): 3.8031142
• Log P: 3.8031142
• Molar Refractivity: 106.3988 cm^3
• Polarizability: 40.662285 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds