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CHEBI:95555 - N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide

Default Structure
ChEBI IDCHEBI:95555
ChEBI NameN-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide
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DownloadsMolfile
FormulaC30H32FN3O5S
Net Charge0
Average Mass565.667
Monoisotopic Mass565.20467
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1
InChIInChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22+,28+/m1/s1
InChIKeyFRFGYBSWUNYCIP-WENCSYSZSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide (CHEBI:95555) is a organofluorine compound (CHEBI:37143)
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