Metabolite N-oxide olanzapine
- Name
- N-oxide olanzapine
- Description
- Not Available
- Structure
Structure for N-oxide olanzapine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 328.43
Monoisotopic: 328.135782454 - Chemical Formula
- C17H20N4OS
- InChI Key
- RPCHIRUFCVWDPW-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20N4OS/c1-12-11-13-16(20-9-7-19(2)8-10-20)18-14-5-3-4-6-15(14)21(22)17(13)23-12/h3-6,11,21H,7-10H2,1-2H3
- IUPAC Name
- 5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2lambda5,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-one
- SMILES
- CN1CCN(CC1)C1=NC2=CC=CC=C2N(=O)C2=C1C=C(C)S2
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.49913 predictedDeepCCS 1.0 (2019) [M+H]+ 171.85713 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.271 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 13502708
- Predicted Properties
Property Value Source Water Solubility 0.0527 mg/mL ALOGPS logP 1.69 ALOGPS logP -1.2 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 7.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.38 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 105.64 m3·mol-1 Chemaxon Polarizability 35.99 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon