EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:126639 - (2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

ChEBI IDCHEBI:126639
ChEBI Name(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
Stars
DownloadsMolfile
FormulaC28H37N3O3
Net Charge0
Average Mass463.622
Monoisotopic Mass463.28349
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21-,26-/m1/s1
InChIKeyKHGWYQNTVNQZQS-IPVFLDMMSA-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)
(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CHEBI:126639) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-38202LINCS