5-methyl(3,3,4,4-2H4)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-one

• ChemBase ID: 176023
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: N12C(c3c(Cc4c1nccc4)cccc3)C(=O)N(CC2)C
• Canonical SMILES: O=C1N(C)CCN2C1c1ccccc1Cc1c2nccc1
• InChI: InChI=1S/C17H17N3O/c1-19-9-10-20-15(17(19)21)14-7-3-2-5-12(14)11-13-6-4-8-18-16(13)20/h2-8,15H,9-11H2,1H3
• InChIKey: NWXITVQAKIFZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl(3,3,4,4-^2H₄)-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-one
• IUPAC Traditional name: 5-methyl(3,3,4,4-^2H₄)-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-one
• Synonyms: 3,4,10,14b-Tetrahydro-2-methyl-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-1(2H)-one-d4; Mirtazapine Impurity C-d4; 1-Oxo Mirtazapine-d4 (Mirtazapine Impurity C)

Database IDs

• PubChem SID: 164231933
• PubChem CID: 71751378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.505297
• LogD (pH = 7.4): 2.4041603
• Log P: 2.4599202
• Molar Refractivity: 82.4115 cm^3
• Polarizability: 30.877993 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O857992

Mirtazapine Impurity C.

REFERENCES

• De Boer, T., et al.: Neuropharmacol., 27, 399 (1988)
• Vindevogel, J., et al.: Anal. Chem., 63, 1530 (1988)
• Wynia, G., et al.: J. Chromatogr., 773, 339 (1988)