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

HRID 200351Notes

Reaction equation

HRID 200351 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:24][C:25]([CH2:26][C:27](=[O:5])[c:28]2[cH:29][c:30](-[n:34]3[n:35][cH:36][n:37][cH:38]3)[cH:31][cH:32][cH:33]2)=[O:40])[cH:10][c:11]([C:20]([F:21])([F:22])[F:23])[c:12]([N:14]([CH3:15])[CH2:16][CH:17]([CH3:18])[CH3:19])[cH:13]1)([CH3:6])([CH3:39])[CH3:41].[Cl:49][CH2:50][Cl:51].[F:42][C:43]([F:44])([F:45])[C:46]([OH:47])=[O:48]>>[N:7]1=[C:27]([c:28]2[cH:29][c:30](-[n:34]3[n:35][cH:36][n:37][cH:38]3)[cH:31][cH:32][cH:33]2)[CH2:26][C:25](=[O:40])[NH:24][c:9]2[c:8]1[cH:13][c:12]([N:14]([CH3:15])[CH2:16][CH:17]([CH3:18])[CH3:19])[c:11]([C:20]([F:21])([F:22])[F:23])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86586901{5-(Isobutyl-methyl-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 186134937-(Isobutyl-methyl-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-e77a11f3686441779cbd7f09f679bc56
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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