Ammonium → 1-Methyl-3-[1-oxo-3-(2-trifluoromethylphenyl)-1,2-dihydroisoquinolin-7-yl]urea

HRID 173777Notes

Reaction equation

HRID 173777 reaction equation
[C:65](=[O:66])([O-:67])[O-:68].[CH2:134]1[O:135][CH2:136][CH2:137][O:138][CH2:139]1.[CH3:23][C:24]1([CH3:25])[c:26]2[cH:27][cH:28][cH:29][c:30]([P:31]([c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[c:38]3[cH:39][cH:40][cH:41][cH:42][cH:43]3)[c:44]2[O:45][c:46]2[c:47]1[cH:48][cH:49][cH:50][c:51]2[P:52]([c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1)[c:59]1[cH:60][cH:61][cH:62][cH:63][cH:64]1.[CH3:71][NH:72][C:73](=[O:74])[NH2:75].[Cl-:76].[Cs+:69].[Cs+:70].[I:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][c:7](-[c:13]3[c:14]([C:19]([F:20])([F:21])[F:22])[cH:15][cH:16][cH:17][cH:18]3)[nH:8][c:9](=[O:12])[c:10]2[cH:11]1.[NH4+:77].[O:116]=[C:117]([CH:118]=[CH:119][c:120]1[cH:121][cH:122][cH:123][cH:124][cH:125]1)[CH:126]=[CH:127][c:128]1[cH:129][cH:130][cH:131][cH:132][cH:133]1.[O:80]=[C:81]([CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1)[CH:90]=[CH:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]1.[O:98]=[C:99]([CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1)[CH:108]=[CH:109][c:110]1[cH:111][cH:112][cH:113][cH:114][cH:115]1.[Pd:78].[Pd:79]>>[c:2]1([NH:75][C:73]([NH:72][CH3:71])=[O:74])[cH:3][cH:4][c:5]2[cH:6][c:7](-[c:13]3[c:14]([C:19]([F:20])([F:21])[F:22])[cH:15][cH:16][cH:17][cH:18]3)[nH:8][c:9](=[O:12])[c:10]2[cH:11]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 11719MethylureaHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 231568037-iodo-3-(2-trifluoromethylphenyl)-2H-isoquinolin-1-one

Product 1

HCID 231568601-Methyl-3-[1-oxo-3-(2-trifluoromethylphenyl)-1,2-dihydroisoquinolin-7-yl]urea

Sources & evidence

ORD record
ord-b9d97a8d024245bdad9c842bc7af507d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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