(1S,9R)-11-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221004
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c12C(=O)OC(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N2O5/c1-26-16-7-6-14-18(19(16)27-2)21(25)28-20(14)22-9-12-8-13(11-22)15-4-3-5-17(24)23(15)10-12/h3-7,12-13,20H,8-11H2,1-2H3
• InChIKey: KORQDLHTDHYSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164276914
• PubChem CID: 42648717

CALCULATED PROPERTIES

• Acid pKa: 15.360028
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4699345
• LogD (pH = 7.4): 1.4701523
• Log P: 1.470155
• Molar Refractivity: 104.5559 cm^3
• Polarizability: 39.405727 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds