5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-14-one

• ChemBase ID: 176024
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: N12C(c3c(C(=O)c4c1nccc4)cccc3)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)c1ccccc1C(=O)c1c2nccc1
• InChI: InChI=1S/C17H17N3O/c1-19-9-10-20-15(11-19)12-5-2-3-6-13(12)16(21)14-7-4-8-18-17(14)20/h2-8,15H,9-11H2,1H3
• InChIKey: RZDFSDWHGNDESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-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-14-one
• IUPAC Traditional name: 5-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-14-one
• Synonyms: 1,3,4,14b-Tetrahydro-2-methyl-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-10(2H)-one; Mirtazapine Impurity F; 10-Oxo Mirtazapine (Mirtazapine Impurity F)

Database IDs

• CAS Number: 191546-97-1
• PubChem SID: 164231934
• PubChem CID: 15541753

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3247066
• LogD (pH = 7.4): 2.5713873
• Log P: 2.5755417
• Molar Refractivity: 83.4936 cm^3
• Polarizability: 31.495813 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 146-149°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O858000

Mirtazapine impurity F.

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)