Dichloromethane → 4-[2-(3-Imidazol-1-yl-phenyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-7-yl]-benzonitrile

HRID 95178Notes

Reaction equation

HRID 95178 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:22][C:23]([CH2:24][C:25](=[O:5])[c:27]2[cH:28][c:29](-[n:33]3[cH:34][n:35][cH:36][cH:37]3)[cH:30][cH:31][cH:32]2)=[O:38])[cH:10][c:11](-[c:14]2[cH:15][cH:16][c:17]([C:20]#[N:21])[cH:18][cH:19]2)[cH:12][cH:13]1)([CH3:6])([CH3:26])[CH3:39].[Cl:47][CH2:48][Cl:49].[F:40][C:41]([F:42])([F:43])[C:44]([OH:45])=[O:46]>>[N:7]1=[C:25]([c:27]2[cH:28][c:29](-[n:33]3[cH:34][n:35][cH:36][cH:37]3)[cH:30][cH:31][cH:32]2)[CH2:24][C:23](=[O:38])[NH:22][c:9]2[c:8]1[cH:13][cH:12][c:11](-[c:14]1[cH:15][cH:16][c:17]([C:20]#[N:21])[cH:18][cH:19]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86588027{4'-Cyano-3-[3-(3-imidazol-1-yl-phenyl)-3-oxo-propionylamino]-biphenyl-4-yl}-carbamic acid tert-butyl ester

Product 1

HCID 222247364-[2-(3-Imidazol-1-yl-phenyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-7-yl]-benzonitrile

Sources & evidence

ORD record
ord-a5ce3b0e93b44bdfbc6afc2d526d7676
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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