Fluoride Ion → 5-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid isopropyl ester

HRID 90506Notes

Reaction equation

HRID 90506 reaction equation
[CH3:39][B:40]([OH:41])[OH:42].[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:33][c:34]([Br:38])[c:35]([Cl:37])[cH:36]2)[CH:10]([N:14]([CH2:15][c:16]2[cH:17][c:18]([C:26]([F:27])([F:28])[F:29])[cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2)[C:30]([CH3:31])=[O:32])[CH2:11][CH2:12][CH2:13]1.[Cs+:44].[F-:43].[O:45]1[CH2:46][CH2:47][O:48][CH2:49][CH2:50]1>>[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:33][c:34]([CH3:39])[c:35]([Cl:37])[cH:36]2)[CH:10]([N:14]([CH2:15][c:16]2[cH:17][c:18]([C:26]([F:27])([F:28])[F:29])[cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2)[C:30]([CH3:31])=[O:32])[CH2:11][CH2:12][CH2:13]1

Participants

6

Reactant 5

HCID 28179Fluoride IonHCID 312751,4-DioxaneHCID 104967Cesium cationHCID 139377Methylboronic AcidHCID 59003215Isopropyl-5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-7-bromo-8-chloro-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

Product 1

HCID 590031855-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid isopropyl ester

Sources & evidence

ORD record
ord-e750a096646d437896d28335d4a47e92
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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