Metabolite citalopram N-oxide
- Name
- citalopram N-oxide
- Description
- Not Available
- Structure
Structure for citalopram N-oxide
- Synonyms
- Not Available
- UNII
- 9E2C7VT4RR
- CAS number
- 63284-72-0
- Weight
- Average: 340.398
Monoisotopic: 340.158706087 - Chemical Formula
- C20H21FN2O2
- InChI Key
- DIOGFDCEWUUSBQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
- IUPAC Name
- 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide
- SMILES
- C[N+](C)([O-])CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060654
- KEGG Compound
- C16607
- ChemSpider
- 8243682
- ChEBI
- 80602
- ChEMBL
- CHEMBL3544717
- Predicted Properties
Property Value Source logP 2.64 Chemaxon pKa (Strongest Basic) 4.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 56.08 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 96.07 m3·mol-1 Chemaxon Polarizability 36.07 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon