EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:128201 - [(3aS,4R,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

ChEBI IDCHEBI:128201
ChEBI Name[(3aS,4R,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
Stars
DownloadsMolfile
FormulaC28H25FN2O3
Net Charge0
Average Mass456.517
Monoisotopic Mass456.18492
SMILESOC[C@@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@@H]2[C@H]1CCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25-,28-/m0/s1
InChIKeyPDJAAYZWMZIDIM-ULNCZQIZSA-N
ChEBI Ontology
Outgoing Relation(s)
[(3aS,4R,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CHEBI:128201) is a pyrroloquinoline (CHEBI:50918)
Manual XrefsDatabases
LSM-39756LINCS