bis(4-fluorophenyl) [(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phosphonate

• ChemBase ID: 189033
• Molecular Formular: C23H21F2N2O4P
• Molecular Mass: 458.3944074
• Monoisotopic Mass: 458.12070023
• SMILES: P(=O)(N1C[C@H]2c3n(c(=O)ccc3)CC(C1)C2)(Oc1ccc(F)cc1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OP(=O)(N1CC2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C23H21F2N2O4P/c24-18-4-8-20(9-5-18)30-32(29,31-21-10-6-19(25)7-11-21)26-13-16-12-17(15-26)22-2-1-3-23(28)27(22)14-16/h1-11,16-17H,12-15H2
• InChIKey: OHTWFIMCMRBFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-fluorophenyl) [(1R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phosphonate
• IUPAC Traditional name: bis(4-fluorophenyl) (1R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylphosphonate

Database IDs

• PubChem SID: 164244943
• PubChem CID: 5294263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1226394
• LogD (pH = 7.4): 3.1226394
• Log P: 3.1226394
• Molar Refractivity: 117.1682 cm^3
• Polarizability: 43.916245 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds