Dimethylformamide → 3-tert-butoxycarbonyl-7-chloro-6-[5-(4-fluorophenylethynyl)-pyridin-2-ylmethylthio]-2,3,4,5-tetrahydro-1H-benzo[d]azepine

HRID 1135605Notes

Reaction equation

HRID 1135605 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][CH2:21][c:22]3[n:23][cH:24][c:25]([Br:28])[cH:26][cH:27]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1.[C:37](#[CH:38])[c:39]1[cH:40][cH:41][c:42]([F:45])[cH:43][cH:44]1.[CH3:30][CH2:31][N:32]([CH2:33][CH3:34])[CH2:35][CH3:36].[I-:29].[O:46]=[CH:47][N:48]([CH3:49])[CH3:50]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][CH2:21][c:22]3[n:23][cH:24][c:25]([C:38]#[C:37][c:39]4[cH:40][cH:41][c:42]([F:45])[cH:43][cH:44]4)[cH:26][cH:27]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1

Participants

6

Reactant 5

HCID 6228DimethylformamideHCID 8471TriethylamineHCID 30165Iodide IonHCID 5226271-Ethynyl-4-fluorobenzeneHCID 576562493-tert-butoxycarbonyl-6-(5-bromopyridin-2-ylmethylthio)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Product 1

HCID 667072243-tert-butoxycarbonyl-7-chloro-6-[5-(4-fluorophenylethynyl)-pyridin-2-ylmethylthio]-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Sources & evidence

ORD record
ord-63224c0b290548539db2bcf420eed0bf
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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