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CHEBI:103686 - (2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

ChEBI IDCHEBI:103686
ChEBI Name(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
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DownloadsMolfile
FormulaC29H31FN4O3
Net Charge0
Average Mass502.590
Monoisotopic Mass502.23802
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21-,27+/m0/s1
InChIKeyXTWZIVUPDNYJMX-NOMHHCBYSA-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,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CHEBI:103686) is a aromatic amine (CHEBI:33860)
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