Dichloromethane → 7-Dimethylamino-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 294814Notes

Reaction equation

HRID 294814 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:21][C:22]([CH2:23][C:24](=[O:5])[c:25]2[cH:26][c:27](-[c:31]3[n:32][cH:33][cH:34][n:35][cH:36]3)[cH:28][cH:29][cH:30]2)=[O:38])[cH:10][c:11]([C:17]([F:18])([F:19])[F:20])[c:12]([N:14]([CH3:15])[CH3:16])[cH:13]1)([CH3:6])([CH3:37])[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:24]([c:25]2[cH:26][c:27](-[c:31]3[n:32][cH:33][cH:34][n:35][cH:36]3)[cH:28][cH:29][cH:30]2)[CH2:23][C:22](=[O:38])[NH:21][c:9]2[c:8]1[cH:13][c:12]([N:14]([CH3:15])[CH3:16])[c:11]([C:17]([F:18])([F:19])[F:20])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86589285{5-Dimethylamino-2-[3-oxo-3-(3-pyrazin-2-yl-phenyl)-propionylamino]-4-trifluoromethyl-phenyl}-carbamic acid tert-butyl ester

Product 1

HCID 223179327-Dimethylamino-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-125cb4826cc347beadb497e427dad02f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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