CHEBI:130889 - (6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one

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ChEBI Name (6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one
ChEBI ID CHEBI:130889
Stars This entity has been manually annotated by a third party.
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Formula C22H21FN2O4S
Net Charge 0
Average Mass 428.478
Monoisotopic Mass 428.12061
InChI InChI=1S/C22H21FN2O4S/c1-30(28,29)24-12-19-22(20(14-26)25(19)21(27)13-24)17-8-4-15(5-9-17)2-3-16-6-10-18(23)11-7-16/h4-11,19-20,22,26H,12-14H2,1H3/t19-,20+,22-/m1/s1
InChIKey DUYFFANIOYJIMN-RZUBCFFCSA-N
SMILES CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F
ChEBI Ontology
Outgoing (6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one (CHEBI:130889) is a azetidines (CHEBI:38777)
(6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one (CHEBI:130889) is a benzenes (CHEBI:22712)
(6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one (CHEBI:130889) is a ring assembly (CHEBI:36820)
Manual Xref Database
LSM-42438 LINCS
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