(1S,9R)-11-{[(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221678
• Molecular Formular: C27H23FN2O4
• Molecular Mass: 458.4809232
• Monoisotopic Mass: 458.16418545
• SMILES: c12O/C(=C\c3c(F)cccc3)/C(=O)c2ccc(c1CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: O=C1/C(=C/c2ccccc2F)/Oc2c1ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C27H23FN2O4/c28-21-5-2-1-4-17(21)11-24-26(33)19-8-9-23(31)20(27(19)34-24)15-29-12-16-10-18(14-29)22-6-3-7-25(32)30(22)13-16/h1-9,11,16,18,31H,10,12-15H2/b24-11-
• InChIKey: AEKRMEWPRQCBDC-MYKKPKGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277588
• PubChem CID: 29147965

CALCULATED PROPERTIES

• Acid pKa: 6.478747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7467253
• LogD (pH = 7.4): 1.6727403
• Log P: 1.6271544
• Molar Refractivity: 130.0212 cm^3
• Polarizability: 47.704346 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds