5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 189238
• Molecular Formular: C28H22F3N3O5
• Molecular Mass: 537.4865896
• Monoisotopic Mass: 537.15115548
• SMILES: N1(C(=O)/C(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)NC1=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NC(=O)N(C(=O)/C/1=C\c1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H22F3N3O5/c1-14-19-11-15-5-3-9-33-10-4-8-18(22(15)33)23(19)39-26(37)20(14)13-21-24(35)32-27(38)34(25(21)36)17-7-2-6-16(12-17)28(29,30)31/h2,6-7,11-13H,3-5,8-10H2,1H3,(H,32,35,38)
• InChIKey: RIBDYOHTAQEBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164245148
• PubChem CID: 3809589

CALCULATED PROPERTIES

• Acid pKa: 6.810638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5029483
• LogD (pH = 7.4): 3.8585029
• Log P: 4.5287824
• Molar Refractivity: 136.1075 cm^3
• Polarizability: 49.587345 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds