Metabolite M4 (Blonanserin)
- Name
- M4 (Blonanserin)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 559.635
Monoisotopic: 559.269378739 - Chemical Formula
- C29H38FN3O7
- InChI Key
- CBWQMZPHPBVUGV-OWECDQGASA-N
- InChI
- InChI=1S/C29H38FN3O7/c1-2-32-12-14-33(15-13-32)23-16-21(17-6-8-18(30)9-7-17)20-11-10-19(4-3-5-22(20)31-23)39-29-26(36)24(34)25(35)27(40-29)28(37)38/h6-9,16,19,24-27,29,34-36H,2-5,10-15H2,1H3,(H,37,38)/t19?,24-,25-,26+,27-,29?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]1(O)[C@@]([H])(O)C([H])(OC2CCCC3=C(CC2)C(=CC(=N3)N2CCN(CC)CC2)C2=CC=C(F)C=C2)O[C@]([H])(C(O)=O)[C@@]1([H])O
- Reactions
- Blonanserin M3 (Blonanserin)
- M3 (Blonanserin) M4 (Blonanserin)
- Blonanserin M3 (Blonanserin)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 228.67813 predictedDeepCCS 1.0 (2019) [M+H]+ 231.03613 predictedDeepCCS 1.0 (2019) [M+Na]+ 237.47801 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.425 mg/mL ALOGPS logP 2.44 ALOGPS logP 0.065 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) 7.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 135.82 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 145.01 m3·mol-1 Chemaxon Polarizability 59.06 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon