Dichloromethane → 8-Chloro-7-(isobutyl-amino)-4-(3-[1,2,4]triazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 1122897Notes

Reaction equation

HRID 1122897 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:20][C:21]([CH2:22][C:23](=[O:5])[c:24]2[cH:25][c:26](-[n:30]3[n:31][cH:32][n:33][cH:34]3)[cH:27][cH:28][cH:29]2)=[O:36])[cH:10][c:11]([Cl:19])[c:12]([NH:14][CH2:15][CH:16]([CH3:17])[CH3:18])[cH:13]1)([CH3:6])([CH3:35])[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:23]([c:24]2[cH:25][c:26](-[n:30]3[n:31][cH:32][n:33][cH:34]3)[cH:27][cH:28][cH:29]2)[CH2:22][C:21](=[O:36])[NH:20][c:9]2[c:8]1[cH:13][c:12]([NH:14][CH2:15][CH:16]([CH3:17])[CH3:18])[c:11]([Cl:19])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586927{4-Chloro-5-(isobutyl-amino)-2-[3-oxo-3-(3-[1,2,4]triazol-1-yl-phenyl)-propionylamino]-phenyl}-carbamic acid tert-butyl ester

Product 1

HCID 186134758-Chloro-7-(isobutyl-amino)-4-(3-[1,2,4]triazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-9250c247b5d549708820efcc5b2b24aa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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