Dichloromethane → 8-Chloro-7-dimethylamino-4-[2-(3-methyl-isoxazol-5-yl)-pyridin-4-yl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 2346571Notes

Reaction equation

HRID 2346571 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:18][C:19]([CH2:20][C:21](=[O:5])[c:23]2[cH:24][c:25](-[c:29]3[cH:30][c:31]([CH3:34])[n:32][o:33]3)[n:26][cH:27][cH:28]2)=[O:35])[cH:10][c:11]([Cl:17])[c:12]([N:14]([CH3:15])[CH3:16])[cH:13]1)([CH3:6])([CH3:22])[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:21]([c:23]2[cH:24][c:25](-[c:29]3[cH:30][c:31]([CH3:34])[n:32][o:33]3)[n:26][cH:27][cH:28]2)[CH2:20][C:19](=[O:35])[NH:18][c:9]2[c:8]1[cH:13][c:12]([N:14]([CH3:15])[CH3:16])[c:11]([Cl:17])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586807(4-Chloro-5-dimethylamino-2-{3-[2-(3-methyl-isoxazol-5-yl)-pyridin-4-yl]-3-oxo-propionylamino}-phenyl)-carbamic acid tert.-butyl ester

Product 1

HCID 186132178-Chloro-7-dimethylamino-4-[2-(3-methyl-isoxazol-5-yl)-pyridin-4-yl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-5cad88f96a244df99f0bdeea3986b4d0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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