5-(2H3)methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate

• ChemBase ID: 174647
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C1c2c(N3C(c4c1cccc4)C[N+](CC3)([O-])C)nccc2
• Canonical SMILES: [O-][N+]1(C)CCN2C(C1)c1ccccc1Cc1c2nccc1
• InChI: InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3
• InChIKey: GAFCUVMEBFTFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate
• IUPAC Traditional name: 5-(^2H₃)methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate
• Synonyms: 1,2,3,4,10,14b-Hexahydro-2-(methyl-d3)-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine 2-Oxide; Mirtazapine-d3 N-Oxide

Database IDs

• PubChem SID: 164230557
• PubChem CID: 46782382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0455687
• LogD (pH = 7.4): 2.0831058
• Log P: 2.0836077
• Molar Refractivity: 84.7002 cm^3
• Polarizability: 31.319136 Å^3
• Polar Surface Area: 43.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M365012

A labelled metabolite of Mirtazapine.

REFERENCES

• Kobayashi, K., et al.: J. Pharmacol. Exp. Ther., 280, 927 (1997)
• von Moltke, L., et al.: J. Pharm. Pharmacol., 50, 997 (1997)
• Moore, K., et al.: J. Anal. Toxicol., 23, 541 (1997)
• Stormer, E., et al.: Drug Metab. Dispos., 28, 1168 (1997)