Water → 7-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-propyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

HRID 1229911Notes

Reaction equation

HRID 1229911 reaction equation
[CH2:21]1[NH:22][CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21.[CH3:65][N:66]([CH3:67])[CH:68]=[O:69].[CH:31]([N:32]([CH:33]([CH3:34])[CH3:35])[CH2:36][CH3:37])([CH3:38])[CH3:39].[O:1]=[c:2]1[c:3]2[n:4]([c:5]3[cH:6][cH:7][c:8]([C:12](=[O:13])[OH:14])[cH:9][c:10]3[nH:11]1)[c:15]([CH2:18][CH2:19][CH3:20])[n:16][n:17]2.[OH2:64].[P-:40]([F:41])([F:42])([F:43])([F:44])([F:45])[F:46].[n:47]1([O:48][C:49]([N:50]([CH3:51])[CH3:52])=[N+:53]([CH3:54])[CH3:55])[c:56]2[n:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[O:1]=[c:2]1[c:3]2[n:4]([c:5]3[cH:6][cH:7][c:8]([C:12](=[O:14])[N:22]4[CH2:21][c:30]5[c:25]([cH:26][cH:27][cH:28][cH:29]5)[CH2:24][CH2:23]4)[cH:9][c:10]3[nH:11]1)[c:15]([CH2:18][CH2:19][CH3:20])[n:16][n:17]2

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 70461,2,3,4-TetrahydroisoquinolineHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 585752814-Oxo-1-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

Product 1

HCID 585751877-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-propyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

Sources & evidence

ORD record
ord-36f644fe3df54016a7c76777baa714ff
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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