Metabolite M6 (Blonanserin)
- Name
- M6 (Blonanserin)
- Description
- Not Available
- Structure
Structure for M6 (Blonanserin)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 383.511
Monoisotopic: 383.237290761 - Chemical Formula
- C23H30FN3O
- InChI Key
- OTCKVXVFRUCJOH-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H30FN3O/c1-2-27(28)15-13-26(14-16-27)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
- IUPAC Name
- 1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]-1lambda5-piperazin-1-one
- SMILES
- CCN1(=O)CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.49901 predictedDeepCCS 1.0 (2019) [M+H]+ 198.8956 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.92188 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00292 mg/mL ALOGPS logP 3.41 ALOGPS logP 4.54 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 5.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.01 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 113.1 m3·mol-1 Chemaxon Polarizability 43.38 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon