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

HRID 180925Notes

Reaction equation

HRID 180925 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:26]2[c:27]([F:34])[cH:28][cH:29][c:30]([C:32]#[N:33])[cH:31]2)=[O:35])[cH:10][c:11](-[c:14]2[c:15]([F:20])[cH:16][cH:17][cH:18][cH:19]2)[cH:12][cH:13]1)([CH3:6])([CH3:25])[CH3:36].[Cl:44][CH2:45][Cl:46].[F:37][C:38]([F:39])([F:40])[C:41]([OH:42])=[O:43]>>[N:7]1=[C:24]([c:26]2[c:27]([F:34])[cH:28][cH:29][c:30]([C:32]#[N:33])[cH:31]2)[CH2:23][C:22](=[O:35])[NH:21][c:9]2[c:8]1[cH:13][cH:12][c:11](-[c:14]1[c:15]([F:20])[cH:16][cH:17][cH:18][cH:19]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86588057{3-[3-(5-Cyano-2-fluoro-phenyl)-3-oxo-propionylamino]-2'-fluoro-biphenyl-4-yl}-carbamic acid tert.-butyl ester

Product 1

HCID 222249524-Fluoro-3-[7-(2-fluoro-phenyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl]-benzonitrile

Sources & evidence

ORD record
ord-abf20222adf545d0b35ca3a4b4552d9f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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