CHEBI:96345 - 2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
ChEBI ID CHEBI:96345
Stars This entity has been manually annotated by a third party.
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Formula C26H31FN2O6S
Net Charge 0
Average Mass 518.600
Monoisotopic Mass 518.18869
InChI InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19-,24-/m0/s1
InChIKey KBQBGAWQEUXRRY-JXQFQVJHSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@@H](C)CO
ChEBI Ontology
Outgoing 2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide (CHEBI:96345) is a carbonyl compound (CHEBI:36586)
2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide (CHEBI:96345) is a organohalogen compound (CHEBI:17792)
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