Sodium ion → 5-(2-cyanomethylaminoethoxy)-7-chloro-1-[2-methoxy-4-(2-chlorobenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzo-azepine

HRID 155647

Reaction equation

HRID 155647 reaction equation
[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[CH3:5][CH2:6][N:7]([CH2:8][CH3:9])[CH2:10][CH3:11].[Cl:1][CH2:2][C:3]#[N:4].[I-:13].[NH2:14][CH2:15][CH2:16][O:17][CH:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:30]([c:31]2[c:32]([O:47][CH3:48])[cH:33][c:34]([NH:37][C:38]([c:39]3[c:40]([Cl:45])[cH:41][cH:42][cH:43][cH:44]3)=[O:46])[cH:35][cH:36]2)=[O:49])[c:23]2[c:24]1[cH:25][c:26]([Cl:29])[cH:27][cH:28]2.[Na+:12].[OH2:55]>>[CH2:2]([C:3]#[N:4])[NH:14][CH2:15][CH2:16][O:17][CH:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:30]([c:31]2[c:32]([O:47][CH3:48])[cH:33][c:34]([NH:37][C:38]([c:39]3[c:40]([Cl:45])[cH:41][cH:42][cH:43][cH:44]3)=[O:46])[cH:35][cH:36]2)=[O:49])[c:23]2[c:24]1[cH:25][c:26]([Cl:29])[cH:27][cH:28]2

Participants

8

Reactant 7

HCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 7856ChloroacetonitrileHCID 8471TriethylamineHCID 30165Iodide IonHCID 189172105-(2-aminoethoxy)-7-chloro-1-[2-methoxy-4-(2-chlorobenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzoazepine

Product 1

HCID 537191225-(2-cyanomethylaminoethoxy)-7-chloro-1-[2-methoxy-4-(2-chlorobenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzo-azepine

Sources & evidence

ORD record
ord-1b061205a180491580dae228008ee21a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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