[3H]citalopram   

GtoPdb Ligand ID: 4621

Synonyms: [3H]-citalopram
   
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 36.26
Molecular weight 324.16
XLogP 3.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F
Isomeric SMILES N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F
InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
InChI Key WSEQXVZVJXJVFP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
Synonyms
[3H]-citalopram
Database Links
ChEMBL Ligand CHEMBL549
DrugCentral Ligand 663
GtoPdb PubChem SID 178101339
PubChem CID 2771
Search Google for chemical match using the InChIKey WSEQXVZVJXJVFP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WSEQXVZVJXJVFP
Search UniChem for chemical match using the InChIKey WSEQXVZVJXJVFP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WSEQXVZVJXJVFP