CHEBI:103799 - (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
ChEBI ID CHEBI:103799
Stars This entity has been manually annotated by a third party.
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Formula C27H33FN2O4S
Net Charge 0
Average Mass 500.627
Monoisotopic Mass 500.215
InChI InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20+,26-/m1/s1
InChIKey RFKINOJAXDJBJC-BVFVYWQFSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO
ChEBI Ontology
Outgoing (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:103799) is a organofluorine compound (CHEBI:37143)
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