Ethanol → 6-Acetyl-3-fluoro-5,6-dihydro-2-(6-methoxy-3-pyridinyl)-pyrido[3,2-c][1]benzazocine
Reaction equation
[C:1]([CH3:2])(=[O:3])[N:4]1[CH2:5][c:6]2[c:7]([n:16][c:17]([Cl:21])[c:18]([F:20])[cH:19]2)[CH:8]=[CH:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][cH:15]2.[C:22](=[O:23])([O-:24])[O-:25].[CH3:28][O:29][c:30]1[n:31][cH:32][c:33]([B:36]2[O:37][C:38]([CH3:39])([CH3:40])[C:41]([CH3:42])([CH3:43])[O:44]2)[cH:34][cH:35]1.[CH3:45][CH2:46][O:47][C:48]([CH3:49])=[O:50].[CH3:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1.[CH3:58][CH2:59][OH:60].[Na+:26].[Na+:27].[OH2:138].[cH:61]1[cH:62][cH:63][c:64]([P:65]([Pd:66]([P:67]([c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([P:86]([c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)([c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)[c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[P:105]([c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)([c:112]2[cH:113][cH:114][cH:115][cH:116][cH:117]2)[c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)([c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)[c:130]2[cH:131][cH:132][cH:133][cH:134][cH:135]2)[cH:136][cH:137]1>>[C:1]([CH3:2])(=[O:3])[N:4]1[CH2:5][c:6]2[c:7]([n:16][c:17](-[c:33]3[cH:32][n:31][c:30]([O:29][CH3:28])[cH:35][cH:34]3)[c:18]([F:20])[cH:19]2)[CH:8]=[CH:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][cH:15]2Participants
10
Reactant 9
HCID 702Ethanol
HCID 923Sodium ion2×
HCID 962Water
HCID 1140Toluene
HCID 8857Ethyl Acetate
HCID 19660Carbonate Ion
HCID 162177142-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
HCID 743934126-Acetyl-2-chloro-3-fluoro-5,6-dihydro-pyrido[3,2-c][1]benzazocine
HCID 178420554HCID 178420554, compoundProduct 1
Sources & evidence
- ORD record
- ord-e94bfc34baba4857bfb660ef20064444
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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