Dichloromethane → 7-Ethoxy-4-[3-(2-pyrrolidin-1-yl-pyridin-4-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 696264Notes

Reaction equation

HRID 696264 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:25]2[cH:26][c:27](-[c:31]3[cH:32][c:33]([N:37]4[CH2:38][CH2:39][CH2:40][CH2:41]4)[n:34][cH:35][cH:36]3)[cH:28][cH:29][cH:30]2)=[O:43])[cH:10][c:11]([C:17]([F:18])([F:19])[F:20])[c:12]([O:14][CH2:15][CH3:16])[cH:13]1)([CH3:6])([CH3:42])[CH3:44].[Cl:52][CH2:53][Cl:54].[F:45][C:46]([F:47])([F:48])[C:49]([OH:50])=[O:51]>>[N:7]1=[C:24]([c:25]2[cH:26][c:27](-[c:31]3[cH:32][c:33]([N:37]4[CH2:38][CH2:39][CH2:40][CH2:41]4)[n:34][cH:35][cH:36]3)[cH:28][cH:29][cH:30]2)[CH2:23][C:22](=[O:43])[NH:21][c:9]2[c:8]1[cH:13][c:12]([O:14][CH2:15][CH3:16])[c:11]([C:17]([F:18])([F:19])[F:20])[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86589461(5-Ethoxy-2-{3-oxo-3-[3-(2-pyrrolidin-1-yl-pyridin-4-yl)-phenyl]-propionylamino}-4-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester

Product 1

HCID 223177747-Ethoxy-4-[3-(2-pyrrolidin-1-yl-pyridin-4-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-cb6e9ea6fcbf431fb5e2ae53085c5d50
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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