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

HRID 143004Notes

Reaction equation

HRID 143004 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:22][C:23]([CH2:24][C:25](=[O:5])[c:26]2[cH:27][c:28](-[c:32]3[n:33][cH:34][cH:35][cH:36][cH:37]3)[cH:29][cH:30][cH:31]2)=[O:39])[cH:10][c:11]([C:14]#[C:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:12][cH:13]1)([CH3:6])([CH3:38])[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:25]([c:26]2[cH:27][c:28](-[c:32]3[n:33][cH:34][cH:35][cH:36][cH:37]3)[cH:29][cH:30][cH:31]2)[CH2:24][C:23](=[O:39])[NH:22][c:9]2[c:8]1[cH:13][cH:12][c:11]([C:14]#[C:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86589331{2-[3-Oxo-3-(3-pyridin-2-yl-phenyl)-propionylamino]-4-phenylethynyl-phenyl}-carbamic acid tert-butyl ester

Product 1

HCID 223176118-Phenylethynyl-4-(3-pyridin-2-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-797fe4e147994832a14dfd17605d639c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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