Methanol → 2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(2-(1,3-dihydroxypropan-2-yl)-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide

HRID 2328784Notes

Reaction equation

HRID 2328784 reaction equation
[CH3:40][N+:41]([CH3:42])=[C:43]([N:44]([CH3:45])[CH3:46])[O:47][n:48]1[c:49]2[n:50][cH:51][cH:52][cH:53][c:54]2[n:55][n:56]1.[CH3:68][CH2:69][O:70][C:71]([CH3:72])=[O:73].[CH3:74][OH:75].[CH:57]([N:58]([CH2:59][CH3:60])[CH:61]([CH3:62])[CH3:63])([CH3:64])[CH3:65].[Cl:18][c:19]1[c:20]([C:29]([F:30])([F:31])[F:32])[cH:21][c:22]([CH2:25][C:26](=[O:27])[OH:28])[cH:23][cH:24]1.[NH2:1][c:2]1[c:3]2[cH:4][cH:5][n:6]([CH:13]([CH2:14][OH:15])[CH2:16][OH:17])[c:7](=[O:12])[c:8]2[cH:9][cH:10][cH:11]1.[Na+:67].[O:76]=[CH:77][N:78]([CH3:79])[CH3:80].[OH-:66].[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39]>>[NH:1]([c:2]1[c:3]2[cH:4][cH:5][n:6]([CH:13]([CH2:14][OH:15])[CH2:16][OH:17])[c:7](=[O:12])[c:8]2[cH:9][cH:10][cH:11]1)[C:26]([CH2:25][c:22]1[cH:21][c:20]([C:29]([F:30])([F:31])[F:32])[c:19]([Cl:18])[cH:24][cH:23]1)=[O:27]

Participants

11

Reactant 10

HCID 887MethanolHCID 923Sodium ionHCID 961HydroxideHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 35198824-Chloro-3-(trifluoromethyl)phenylacetic acidHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 595157945-Amino-2-(1,3-dihydroxypropan-2-yl)isoquinolin-1(2H)-one

Product 1

HCID 247608102-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(2-(1,3-dihydroxypropan-2-yl)-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide

Sources & evidence

ORD record
ord-9aa9fed73c2b404c9b6bfd2f32cc537a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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