(15S)-10,10-dimethyl-13-(4-pentafluorophenoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 190065
• Molecular Formular: C27H18F5N3O3
• Molecular Mass: 527.442136
• Monoisotopic Mass: 527.12683255
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)c1ccc(Oc2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: O=C1N(c2ccc(cc2)Oc2c(F)c(F)c(c(c2F)F)F)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C27H18F5N3O3/c1-27(2)24-15(14-5-3-4-6-16(14)33-24)11-17-25(36)34(26(37)35(17)27)12-7-9-13(10-8-12)38-23-21(31)19(29)18(28)20(30)22(23)32/h3-10,17,33H,11H2,1-2H3/t17-/m0/s1
• InChIKey: TZZXQKNMFHVLRW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10,10-dimethyl-13-(4-pentafluorophenoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-10,10-dimethyl-13-(4-pentafluorophenoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164245975
• PubChem CID: 16397427

CALCULATED PROPERTIES

• Acid pKa: 12.938526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5611196
• LogD (pH = 7.4): 5.5611186
• Log P: 5.5611196
• Molar Refractivity: 125.6284 cm^3
• Polarizability: 47.81693 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds