(1S,9R)-11-{[(2Z)-6-hydroxy-2-[(3-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: 221720
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: c12O/C(=C\c3cc(OC)ccc3)/C(=O)c2ccc(c1CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C28H26N2O5/c1-34-20-5-2-4-17(11-20)12-25-27(33)21-8-9-24(31)22(28(21)35-25)16-29-13-18-10-19(15-29)23-6-3-7-26(32)30(23)14-18/h2-9,11-12,18-19,31H,10,13-16H2,1H3/b25-12-
• InChIKey: OJLVXKDPZIMHCG-ROTLSHHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(2Z)-6-hydroxy-2-[(3-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-[(3-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: 164277630
• PubChem CID: 42234363

CALCULATED PROPERTIES

• Acid pKa: 6.4792037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4460651
• LogD (pH = 7.4): 1.3724388
• Log P: 1.3267926
• Molar Refractivity: 136.268 cm^3
• Polarizability: 50.554592 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