Bromide ion → 2-(4-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)piperidin-1-yl)-N,2-dimethylpropanamide

HRID 163601Notes

Reaction equation

HRID 163601 reaction equation
[Br-:46].[Br:3][C:4]([C:5](=[O:6])[NH:7][CH3:8])([CH3:9])[CH3:10].[CH3:47][CH2:48][CH2:49][CH2:50][N+:51]([CH2:52][CH2:53][CH2:54][CH3:55])([CH2:56][CH2:57][CH2:58][CH3:59])[CH2:60][CH2:61][CH2:62][CH3:63].[CH:18]([CH3:19])([CH3:20])[n:21]1[n:22][cH:23][n:24][c:25]1-[c:26]1[cH:27][n:28]2[c:34]([n:35]1)-[c:33]1[c:32]([cH:39][c:38]([CH:40]3[CH2:41][CH2:42][NH:43][CH2:44][CH2:45]3)[cH:37][cH:36]1)[O:31][CH2:30][CH2:29]2.[Cl:64][CH2:65][Cl:66].[F:11][C:12]([F:13])([F:14])[C:15]([OH:16])=[O:17].[Na+:2].[OH-:1]>>[C:4]([C:5](=[O:6])[NH:7][CH3:8])([CH3:9])([CH3:10])[N:43]1[CH2:42][CH2:41][CH:40]([c:38]2[cH:37][cH:36][c:33]3[c:32]([cH:39]2)[O:31][CH2:30][CH2:29][n:28]2[cH:27][c:26](-[c:25]4[n:21]([CH:18]([CH3:19])[CH3:20])[n:22][cH:23][n:24]4)[n:35][c:34]2-3)[CH2:45][CH2:44]1

Participants

9

Reactant 8

HCID 259Bromide ionHCID 923Sodium ionHCID 961HydroxideHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 16028TetrabutylammoniumHCID 2875602-Bromo-N,2-dimethylpropanamideHCID 582045509-Piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

Product 1

HCID 710146972-(4-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)piperidin-1-yl)-N,2-dimethylpropanamide

Sources & evidence

ORD record
ord-3c3720d0922f481e9cbb323897626630
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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