N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide hydrochloride

• ChemBase ID: 225612
• Molecular Formular: C26H27ClN4O4
• Molecular Mass: 494.96998
• Monoisotopic Mass: 494.17208304
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc6c(OCCCO6)cc5)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCCCO2)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H26N4O4.ClH/c31-25-4-1-3-21-19-11-17(15-30(21)25)14-29(16-19)24-8-6-20(13-27-24)28-26(32)18-5-7-22-23(12-18)34-10-2-9-33-22;/h1,3-8,12-13,17,19H,2,9-11,14-16H2,(H,28,32);1H
• InChIKey: RJGGKWOKMMVBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide hydrochloride
• IUPAC Traditional name: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide hydrochloride

Database IDs

• PubChem SID: 164281522
• PubChem CID: 71753395

CALCULATED PROPERTIES

• Acid pKa: 11.823362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7516791
• LogD (pH = 7.4): 2.030408
• Log P: 2.0360768
• Molar Refractivity: 132.2344 cm^3
• Polarizability: 48.140118 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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