(1S,9R)-11-{[(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-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: 221815
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c2ccc(c1CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C28H26N2O5/c1-34-20-7-5-17(6-8-20)12-25-27(33)21-9-10-24(31)22(28(21)35-25)16-29-13-18-11-19(15-29)23-3-2-4-26(32)30(23)14-18/h2-10,12,18-19,31H,11,13-16H2,1H3/b25-12-
• InChIKey: YBRLGEGOMYIAEI-ROTLSHHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-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)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-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: 164277725
• PubChem CID: 29148344

CALCULATED PROPERTIES

• Acid pKa: 6.4792256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44605127
• LogD (pH = 7.4): 1.3724424
• Log P: 1.3267932
• Molar Refractivity: 136.268 cm^3
• Polarizability: 50.553864 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds