Chloride → 6-fluoro-3-(4-{4-[(2-methylpyridin-3-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)-1-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

HRID 2331499Notes

Reaction equation

HRID 2331499 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][n:10][n:11]([CH:13]3[C:14](=[O:30])[N:15]([CH2:25][C:26]([F:27])([F:28])[F:29])[c:16]4[c:17]([c:20]([F:24])[cH:21][cH:22][cH:23]4)[CH2:18][CH2:19]3)[cH:12]2)[cH:6][cH:7]1.[C:31](=[O:32])([O-:33])[O-:34].[CH3:46][C:47]([CH3:48])([C:49](=[O:50])[CH2:51][C:52](=[O:53])[C:54]([CH3:55])([CH3:56])[CH3:57])[CH3:58].[CH3:59][N:60]1[CH2:61][CH2:62][CH2:63][C:64]1=[O:65].[CH3:66][CH2:67][O:68][C:69]([CH3:70])=[O:71].[Cl-:45].[Cs+:35].[Cs+:36].[OH2:72].[OH:37][c:38]1[c:39]([CH3:44])[n:40][cH:41][cH:42][cH:43]1>>[c:2]1([O:37][c:38]2[c:39]([CH3:44])[n:40][cH:41][cH:42][cH:43]2)[cH:3][cH:4][c:5](-[c:8]2[n:9][n:10][n:11]([CH:13]3[C:14](=[O:30])[N:15]([CH2:25][C:26]([F:27])([F:28])[F:29])[c:16]4[c:17]([c:20]([F:24])[cH:21][cH:22][cH:23]4)[CH2:18][CH2:19]3)[cH:12]2)[cH:6][cH:7]1

Participants

10

Reactant 9

HCID 312ChlorideHCID 962WaterHCID 8857Ethyl AcetateHCID 13387N-methyl-2-pyrrolidoneHCID 19660Carbonate IonHCID 707002,2,6,6-Tetramethyl-3,5-heptanedioneHCID 707192-Methylpyridin-3-olHCID 104967Cesium cation2×HCID 580635063-[4-(4-bromophenyl)-1H-1,2,3-triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Product 1

HCID 468417266-fluoro-3-(4-{4-[(2-methylpyridin-3-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)-1-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Sources & evidence

ORD record
ord-4dd87552849a4f3ba6045a61cf89612a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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