CHEBI:103823 - 4-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

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ChEBI Name 4-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile ChEBI ID CHEBI:103823 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H32FN3O4S Net Charge 0 Average Mass 537.648 Monoisotopic Mass 537.20976 InChI InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28+/m1/s1 InChIKey PEEJAUXHJGOSQX-GGJMMHKRSA-N SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) View more via ChEBI Ontology ChEBI Ontology Outgoing 4-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:103823) is a aromatic amine (CHEBI:33860) Manual Xref Database LSM-15167 LINCS View more database links