3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEBI:119747)

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CHEBI:119747 - 3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea

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ChEBI ID	CHEBI:119747
ChEBI Name	3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
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Formula	C30H38FN3O5S
Net Charge	0
Average Mass	571.715
Monoisotopic Mass	571.25162
SMILES	C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChI	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22-,28+/m1/s1
InChIKey	YAJYINBQFXCAPI-XJGOYTCSSA-N

ChEBI Ontology

Outgoing Relation(s)
	3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEBI:119747) is a organofluorine compound (CHEBI:37143)

Manual Xrefs	Databases
LSM-31191	LINCS