(4S)-4-{4-[(4-chlorophenyl)methyl]-1-oxo-1,2-dihydrophthalazin-2-yl}-1-methylazepan-1-ium-1-olate

• ChemBase ID: 160971
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)[C@@H]1CC[N+](CCC1)([O-])C
• Canonical SMILES: Clc1ccc(cc1)Cc1nn([C@H]2CCC[N+](CC2)([O-])C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-,26?/m0/s1
• InChIKey: QFWLGALGCDUDAP-MDYZWHIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{4-[(4-chlorophenyl)methyl]-1-oxo-1,2-dihydrophthalazin-2-yl}-1-methylazepan-1-ium-1-olate
• IUPAC Traditional name: (4S)-4-{4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl}-1-methylazepan-1-ium-1-olate
• Synonyms: (S)-4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1-oxido-1H-azepin-4-yl)-1(2H)-phthalazinone; (+)-Azelastine N-Oxide; (S)-Azelastine N-Oxide (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162255106
• PubChem CID: 71313564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9158735
• LogD (pH = 7.4): 2.9168754
• Log P: 2.9168882
• Molar Refractivity: 112.5603 cm^3
• Polarizability: 42.10885 Å^3
• Polar Surface Area: 59.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A808270

A metabolite of (S)-Azelastine (A808246).