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

• ChemBase ID: 221448
• Molecular Formular: C26H24ClN3O4
• Molecular Mass: 477.93946
• Monoisotopic Mass: 477.14553394
• SMILES: c12O/C(=C\c3cnccc3)/C(=O)c2ccc(c1CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O.Cl
• Canonical SMILES: O=C1/C(=C/c2cccnc2)/Oc2c1ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O.Cl
• InChI: InChI=1S/C26H23N3O4.ClH/c30-22-7-6-19-25(32)23(10-16-3-2-8-27-11-16)33-26(19)20(22)15-28-12-17-9-18(14-28)21-4-1-5-24(31)29(21)13-17;/h1-8,10-11,17-18,30H,9,12-15H2;1H/b23-10-
• InChIKey: LKEBQHATUHHMHJ-MUKQCIKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277358
• PubChem CID: 52994264

CALCULATED PROPERTIES

• Acid pKa: 6.48567
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6676274
• LogD (pH = 7.4): 0.31166866
• Log P: 0.26494798
• Molar Refractivity: 127.6479 cm^3
• Polarizability: 47.14022 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds