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CHEBI:96339 - N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide

ChEBI IDCHEBI:96339
ChEBI NameN-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide
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DownloadsMolfile
FormulaC27H31FN2O5S
Net Charge0
Average Mass514.619
Monoisotopic Mass514.19377
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19-,25+/m1/s1
InChIKeyVIOYSSVCFLGZJY-RRQZXNHTSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide (CHEBI:96339) is a carbonyl compound (CHEBI:36586)
N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide (CHEBI:96339) is a organohalogen compound (CHEBI:17792)
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