Dichloromethane → 3-[4-Oxo-7-(4-trifluoromethoxy-phenylethynyl)-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl]-benzonitrile

HRID 147424Notes

Reaction equation

HRID 147424 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:27][C:28]([CH2:29][C:30](=[O:5])[c:32]2[cH:33][c:34]([C:38]#[N:39])[cH:35][cH:36][cH:37]2)=[O:40])[cH:10][c:11]([C:14]#[C:15][c:16]2[cH:17][cH:18][c:19]([O:22][C:23]([F:24])([F:25])[F:26])[cH:20][cH:21]2)[cH:12][cH:13]1)([CH3:6])([CH3:31])[CH3:41].[Cl:49][CH2:50][Cl:51].[F:42][C:43]([F:44])([F:45])[C:46]([OH:47])=[O:48]>>[N:7]1=[C:30]([c:32]2[cH:33][c:34]([C:38]#[N:39])[cH:35][cH:36][cH:37]2)[CH2:29][C:28](=[O:40])[NH:27][c:9]2[c:8]1[cH:13][cH:12][c:11]([C:14]#[C:15][c:16]1[cH:17][cH:18][c:19]([O:22][C:23]([F:24])([F:25])[F:26])[cH:20][cH:21]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86588017[2-[3-(3-Cyano-phenyl)-3-oxo-propionylamino]-4-(4-trifluoromethoxy-phenylethynyl)-phenyl]-carbamic acid tert.-butyl ester

Product 1

HCID 222248123-[4-Oxo-7-(4-trifluoromethoxy-phenylethynyl)-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl]-benzonitrile

Sources & evidence

ORD record
ord-9e96e815ff764a509deee5ca444289da
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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