7-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-benzofuran-2-carboxamide hydrochloride

• ChemBase ID: 225694
• Molecular Formular: C26H25ClN4O4
• Molecular Mass: 492.9541
• Monoisotopic Mass: 492.15643298
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5oc6c(c5)cccc6OC)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1cccc2c1oc(c2)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H24N4O4.ClH/c1-33-21-6-2-4-17-11-22(34-25(17)21)26(32)28-19-8-9-23(27-12-19)29-13-16-10-18(15-29)20-5-3-7-24(31)30(20)14-16;/h2-9,11-12,16,18H,10,13-15H2,1H3,(H,28,32);1H
• InChIKey: SMBMKDFUXARRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-benzofuran-2-carboxamide hydrochloride
• IUPAC Traditional name: 7-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-benzofuran-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164281604
• PubChem CID: 71753471

CALCULATED PROPERTIES

• Acid pKa: 10.317787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0970354
• LogD (pH = 7.4): 2.3642972
• Log P: 2.3844378
• Molar Refractivity: 131.5934 cm^3
• Polarizability: 48.88658 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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