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

HRID 1116743Notes

Reaction equation

HRID 1116743 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:27]2[cH:28][c:29](-[n:33]3[n:34][cH:35][n:36][cH:37]3)[cH:30][cH:31][cH:32]2)=[O:39])[cH:10][c:11]([C:19]([F:20])([F:21])[F:22])[c:12]([NH:14][CH2:15][CH:16]([CH3:17])[CH3:18])[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:26]([c:27]2[cH:28][c:29](-[n:33]3[n:34][cH:35][n:36][cH:37]3)[cH:30][cH:31][cH:32]2)[CH2:25][C:24](=[O:39])[NH:23][c:9]2[c:8]1[cH:13][c:12]([NH:14][CH2:15][CH:16]([CH3:17])[CH3:18])[c:11]([C:19]([F:20])([F:21])[F:22])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586907{5-(Isobutyl-amino)-2-[3-oxo-3-(3-[1,2,4]triazol-1-yl-phenyl)-propionylamino]-4-trifluoromethyl-phenyl}-carbamic acid tert-butyl ester

Product 1

HCID 186132717-(Isobutyl-amino)-4-(3-[1,2,4]triazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-1e2dcdadd3914518841fcc373d4ad0c1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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