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

HRID 121222Notes

Reaction equation

HRID 121222 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]([C:34]#[N:35])[cH:31][cH:32][cH:33]2)=[O:36])[cH:10][c:11]([C:14]#[C:15][c:16]2[c:17]([F:22])[cH:18][cH:19][cH:20][cH:21]2)[cH:12][cH:13]1)([CH3:6])([CH3:27])[CH3:37].[Cl:45][CH2:46][Cl:47].[F:38][C:39]([F:40])([F:41])[C:42]([OH:43])=[O:44]>>[N:7]1=[C:26]([c:28]2[cH:29][c:30]([C:34]#[N:35])[cH:31][cH:32][cH:33]2)[CH2:25][C:24](=[O:36])[NH:23][c:9]2[c:8]1[cH:13][cH:12][c:11]([C:14]#[C:15][c:16]1[c:17]([F:22])[cH:18][cH:19][cH:20][cH:21]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86588081[2-[3-(3-Cyano-phenyl)-3-oxo-propionylamino]-4-(2-fluoro-phenylethynyl)-phenyl]-carbamic acid tert.-butyl ester

Product 1

HCID 222246153-[7-(2-Fluoro-phenylethynyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl]-benzonitrile

Sources & evidence

ORD record
ord-2d849ca5e3584bbe98d2423a40c81e48
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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