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

HRID 698160Notes

Reaction equation

HRID 698160 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:21][C:22]([CH2:23][C:24](=[O:5])[c:26]2[cH:27][c:28](-[c:32]3[cH:33][c:34]([CH3:37])[n:35][o:36]3)[n:29][cH:30][cH:31]2)=[O:38])[cH:10][c:11]([Cl:20])[c:12]([N:14]([CH3:15])[CH2:16][CH2:17][O:18][CH3:19])[cH:13]1)([CH3:6])([CH3:25])[CH3:39].[Cl:47][CH2:48][Cl:49].[F:40][C:41]([F:42])([F:43])[C:44]([OH:45])=[O:46]>>[N:7]1=[C:24]([c:26]2[cH:27][c:28](-[c:32]3[cH:33][c:34]([CH3:37])[n:35][o:36]3)[n:29][cH:30][cH:31]2)[CH2:23][C:22](=[O:38])[NH:21][c:9]2[c:8]1[cH:13][c:12]([N:14]([CH3:15])[CH2:16][CH2:17][O:18][CH3:19])[c:11]([Cl:20])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586809(4-Chloro-5-[(2-methoxy-ethyl)-methyl-amino]-2-{3-[2-(3-methyl-isoxazol-5-yl)-pyridin-4-yl]-3-oxo-propionylamino}-phenyl)-carbamic acid tert.-butyl ester

Product 1

HCID 186135038-Chloro-7-[(2-methoxy-ethyl)-methyl-amino]-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-b851a1d153ba48b5b4ba38c14213de55
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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