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

HRID 1144700Notes

Reaction equation

HRID 1144700 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:23][C:24]([CH2:25][C:26](=[O:5])[c:28]2[cH:29][c:30](-[n:34]3[cH:35][n:36][cH:37][cH:38]3)[cH:31][cH:32][cH:33]2)=[O:39])[cH:10][c:11]([C:14]#[C:15][c:16]2[cH:17][cH:18][c:19]([F:22])[cH:20][cH:21]2)[cH:12][cH:13]1)([CH3:6])([CH3:27])[CH3:40].[Cl:48][CH2:49][Cl:50].[F:41][C:42]([F:43])([F:44])[C:45]([OH:46])=[O:47]>>[N:7]1=[C:26]([c:28]2[cH:29][c:30](-[n:34]3[cH:35][n:36][cH:37][cH:38]3)[cH:31][cH:32][cH:33]2)[CH2:25][C:24](=[O:39])[NH:23][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]([F:22])[cH:20][cH:21]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86588020{4-(4-Fluoro-phenylethynyl)-2-[3-(3-imidazol-1-yl-phenyl)-3-oxo-propionylamino]-phenyl}-carbamic acid tert.-butyl ester

Product 1

HCID 98883768-(4-Fluoro-phenylethynyl)-4-(3-imidazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-dc5290a6f955496482c2ada5456c655b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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