Dichloromethane → 8-Chloro-4-(3-imidazol-1-yl-phenyl)-7-isobutylamino-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 155156Notes

Reaction equation

HRID 155156 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:20][C:21]([CH2:22][C:23](=[O:5])[c:25]2[cH:26][c:27](-[n:31]3[cH:32][n:33][cH:34][cH:35]3)[cH:28][cH:29][cH:30]2)=[O:36])[cH:10][c:11]([Cl:19])[c:12]([NH:14][CH2:15][CH:16]([CH3:17])[CH3:18])[cH:13]1)([CH3:6])([CH3:24])[CH3:37].[Cl:45][CH2:46][Cl:47].[F:38][C:39]([F:40])([F:41])[C:42]([OH:43])=[O:44]>>[N:7]1=[C:23]([c:25]2[cH:26][c:27](-[n:31]3[cH:32][n:33][cH:34][cH:35]3)[cH:28][cH:29][cH:30]2)[CH2:22][C:21](=[O:36])[NH:20][c:9]2[c:8]1[cH:13][c:12]([NH:14][CH2:15][CH:16]([CH3:17])[CH3:18])[c:11]([Cl:19])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586905{4-Chloro-2-[3-(3-imidazol-1-yl-phenyl)-3-oxo-propionylamino]-5-isobutylamino-phenyl}-carbamic acid tert-butyl ester

Product 1

HCID 101795938-Chloro-4-(3-imidazol-1-yl-phenyl)-7-isobutylamino-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-5b8cfae3185e4b4ab89507b485312140
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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