(1S,9R)-6-oxo-N-(4-pentafluorophenoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 189515
• Molecular Formular: C24H18F5N3O3
• Molecular Mass: 491.410036
• Monoisotopic Mass: 491.12683255
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(Oc5c(c(c(c(c5F)F)F)F)F)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C24H18F5N3O3/c25-18-19(26)21(28)23(22(29)20(18)27)35-15-6-4-14(5-7-15)30-24(34)31-9-12-8-13(11-31)16-2-1-3-17(33)32(16)10-12/h1-7,12-13H,8-11H2,(H,30,34)
• InChIKey: VYUUKHXHVFEMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-oxo-N-(4-pentafluorophenoxyphenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-6-oxo-N-(4-pentafluorophenoxyphenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164245425
• PubChem CID: 1795476

CALCULATED PROPERTIES

• Acid pKa: 13.849123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4515846
• LogD (pH = 7.4): 3.4515843
• Log P: 3.4515846
• Molar Refractivity: 118.9488 cm^3
• Polarizability: 42.36009 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds