CHEBI:131149 - 5-hexynoic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5-hexynoic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester
ChEBI ID CHEBI:131149
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C32H40FN3O2
Net Charge 0
Average Mass 517.679
Monoisotopic Mass 517.31046
InChI InChI=1S/C32H40FN3O2/c1-5-6-7-14-30(37)38-32(18-17-24-22-25(33)15-16-26(24)31(32)23(2)3)19-21-36(4)20-10-13-29-34-27-11-8-9-12-28(27)35-29/h1,8-9,11-12,15-16,22-23,31H,6-7,10,13-14,17-21H2,2-4H3,(H,34,35)/t31-,32-/m0/s1
InChIKey OABOGSNSFFILOA-ACHIHNKUSA-N
SMILES CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)CCCC#C)C=C(C=C2)F
ChEBI Ontology
Outgoing 5-hexynoic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester (CHEBI:131149) is a tetralins (CHEBI:36786)
Manual Xref Database
LSM-42704 LINCS
View more database links