Dichloromethane → 3-(7-Chloro-8-dimethylamino-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-benzonitrile

HRID 2325166Notes

Reaction equation

HRID 2325166 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:18][C:19]([CH2:20][C:21](=[O:5])[c:23]2[cH:24][c:25]([C:29]#[N:30])[cH:26][cH:27][cH:28]2)=[O:31])[cH:10][c:11]([Cl:17])[c:12]([N:14]([CH3:15])[CH3:16])[cH:13]1)([CH3:6])([CH3:22])[CH3:32].[Cl:40][CH2:41][Cl:42].[F:33][C:34]([F:35])([F:36])[C:37]([OH:38])=[O:39]>>[N:7]1=[C:21]([c:23]2[cH:24][c:25]([C:29]#[N:30])[cH:26][cH:27][cH:28]2)[CH2:20][C:19](=[O:31])[NH:18][c:9]2[c:8]1[cH:13][c:12]([N:14]([CH3:15])[CH3:16])[c:11]([Cl:17])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586800{4-Chloro-2-[3-(3-cyano-phenyl)-3-oxo-propionylamino]-5-dimethylamino-phenyl]-carbamic acid tert.-butyl ester

Product 1

HCID 186131143-(7-Chloro-8-dimethylamino-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-benzonitrile

Sources & evidence

ORD record
ord-41f094ddc0054998834047e518e3c7e0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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