(15S)-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: 198303
• Molecular Formular: C25H14F5N3O3
• Molecular Mass: 499.388976
• Monoisotopic Mass: 499.09553242
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1ccc(Oc2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3C[C@H]2C(=O)N1c1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F)cccc4
• InChI: InChI=1S/C25H14F5N3O3/c26-18-19(27)21(29)23(22(30)20(18)28)36-12-7-5-11(6-8-12)33-24(34)17-9-14-13-3-1-2-4-15(13)31-16(14)10-32(17)25(33)35/h1-8,17,31H,9-10H2/t17-/m0/s1
• InChIKey: OZIRGEPAZUNGLX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-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)-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: 164254213
• PubChem CID: 1802055

CALCULATED PROPERTIES

• Acid pKa: 12.971163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.863968
• LogD (pH = 7.4): 4.863967
• Log P: 4.863968
• Molar Refractivity: 116.5714 cm^3
• Polarizability: 44.18396 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