EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:127541 - (2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

ChEBI IDCHEBI:127541
ChEBI Name(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
Stars
DownloadsMolfile
FormulaC28H36N4O5
Net Charge0
Average Mass508.619
Monoisotopic Mass508.26857
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H36N4O5/c1-19-14-32(20(2)17-33)28(34)23-11-21(7-6-10-30(3)4)13-29-27(23)37-26(19)16-31(5)15-22-8-9-24-25(12-22)36-18-35-24/h8-9,11-13,19-20,26,33H,10,14-18H2,1-5H3/t19-,20+,26-/m1/s1
InChIKeyBVQTVABWCISGQV-BVFVYWQFSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CHEBI:127541) is a benzodioxoles (CHEBI:38298)
Manual XrefsDatabases
LSM-39099LINCS