EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:128586 - (2R)-2-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:128586
ChEBI Name(2R)-2-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
DownloadsMolfile
FormulaC28H33FN2O4S
Net Charge0
Average Mass512.647
Monoisotopic Mass512.21451
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C28H33FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-13-12-24(23-9-5-4-6-10-23)15-26(28)35-27(20)18-30(3)17-22-8-7-11-25(29)14-22/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21-,27+/m1/s1
InChIKeyPQKQYADLQUPHGU-GNMOFYLKSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128586) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-40140LINCS