N-methyl-2-pyrrolidone → 1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

HRID 2127226Notes

Reaction equation

HRID 2127226 reaction equation
[Br:18][CH2:19][CH2:20][CH2:21][CH2:22][N:23]1[c:24]2[cH:25][cH:26][cH:27][cH:28][c:29]2[CH2:30][CH2:31][CH2:32][C:33]1=[O:34].[C:35]([CH3:36])([CH3:37])([CH3:38])[c:39]1[n:40][c:41]([C:51]([F:52])([F:53])[F:54])[cH:42][c:43]([N:45]2[CH2:46][CH2:47][NH:48][CH2:49][CH2:50]2)[n:44]1.[CH3:64][N:65]1[CH2:66][CH2:67][CH2:68][C:69]1=[O:70].[CH:55]([N:56]([CH:57]([CH3:58])[CH3:59])[CH2:60][CH3:61])([CH3:62])[CH3:63].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:17])[CH2:8][CH2:9][CH2:10][c:11]2[c:12]1[cH:13][cH:14][cH:15][cH:16]2>>[CH2:2]([CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:17])[CH2:8][CH2:9][CH2:10][c:11]2[c:12]1[cH:13][cH:14][cH:15][cH:16]2)[N:48]1[CH2:47][CH2:46][N:45]([c:43]2[cH:42][c:41]([C:51]([F:52])([F:53])[F:54])[n:40][c:39]([C:35]([CH3:36])([CH3:37])[CH3:38])[n:44]2)[CH2:50][CH2:49]1

Participants

6

Reactant 5

HCID 13387N-methyl-2-pyrrolidoneHCID 81531DiisopropylethylamineHCID 183996102-(tert-Butyl)-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidineHCID 431652441-(4-bromobutyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-oneHCID 617222001-(4-chlorobutyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Product 1

HCID 444074361-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Sources & evidence

ORD record
ord-25b70052110e43ba94426c356c1a1779
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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