CHEBI:100032 - (2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile
ChEBI ID CHEBI:100032
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C25H23FN2O3
Net Charge 0
Average Mass 418.461
Monoisotopic Mass 418.16927
InChI InChI=1S/C25H23FN2O3/c26-21-3-1-2-18(14-21)5-4-17-6-8-19(9-7-17)24-22(15-27)28(23(24)16-29)25(30)20-10-12-31-13-11-20/h1-3,6-9,14,20,22-24,29H,10-13,16H2/t22-,23+,24-/m1/s1
InChIKey HZJTYSQKFIQHQZ-TZRRMPRUSA-N
SMILES C1COCCC1C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO
ChEBI Ontology
Outgoing (2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile (CHEBI:100032) is a azetidines (CHEBI:38777)
(2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile (CHEBI:100032) is a benzenes (CHEBI:22712)
(2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile (CHEBI:100032) is a ring assembly (CHEBI:36820)
Manual Xref Database
LSM-11411 LINCS
View more database links