5-methyl-8-[4-(2H3)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene

• ChemBase ID: 175815
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c12c(Nc3c(C(=N1)N1CCN(CC1)C)cc(s3)C)cccc2
• Canonical SMILES: CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C
• InChI: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
• InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-8-[4-(^2H₃)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene
• IUPAC Traditional name: 5-methyl-8-[4-(^2H₃)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene
• Synonyms: 2-Methyl-4-(4-methyl-d3-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; Integrol-d3; LY 170053-d3; Lanzac-d3; Oleanz-d3; Oliza-d3; Oltal-d3; Zyprexa-d3; Olanzapine-d3

Database IDs

• CAS Number: 786686-79-1
• PubChem SID: 164231725
• PubChem CID: 45040143

CALCULATED PROPERTIES

• Acid pKa: 14.174461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6324462
• LogD (pH = 7.4): 3.1591644
• Log P: 3.388495
• Molar Refractivity: 93.8737 cm^3
• Polarizability: 34.417046 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow to Brown Solid
• Melting Point: 188-190°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O253752

Deuterated Olanzapine, a serotonin (5-HT2) and dopamine (D1/D2) receptor antagonist with anticholinergic activity. Antipsychotic.

REFERENCES

• Moore, N.A., et al.: Curr. Opin Invest. Drugs, 2, 281 (1993)
• Baldwin, D.S. and Montgomery, S.A.: Int. Clin. Psychopharmacol., 10, 239 (1993)
• Tohen, M., et al.: Am. J. Psychiatry, 156, 702 (1999)