N,N-Dimethylaniline → 8-Fluoro-1,2,3,4-tetrahydro-12-(4-methylpiperazin-1-yl)-[1]benzothieno[2,3-b][1,5]benzothiazepine

HRID 182957Notes

Reaction equation

HRID 182957 reaction equation
[CH3:26][N:27]([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[CH3:34].[CH3:35][N:36]1[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]1.[F:1][c:2]1[cH:3][c:4]2[c:5]([cH:19][cH:20]1)[NH:6][C:7](=[O:18])[c:8]1[c:9]([s:11][c:12]3[c:13]1[CH2:14][CH2:15][CH2:16][CH2:17]3)[S:10]2.[P:21]([Cl:22])([Cl:23])([Cl:24])=[O:25]>>[F:1][c:2]1[cH:3][c:4]2[c:5]([cH:19][cH:20]1)[N:6]=[C:7]([N:39]1[CH2:38][CH2:37][N:36]([CH3:35])[CH2:41][CH2:40]1)[c:8]1[c:9]([s:11][c:12]3[c:13]1[CH2:14][CH2:15][CH2:16][CH2:17]3)[S:10]2

Participants

5

Reactant 4

HCID 949N,N-DimethylanilineHCID 24813Phosphorus oxychlorideHCID 531671-MethylpiperazineHCID 184222658-fluoro-1,2,3,4-tetrahydro-[1]benzothieno[2,3-b][1,5]benzothiazepin-12(11H)-one

Product 1

HCID 184223748-Fluoro-1,2,3,4-tetrahydro-12-(4-methylpiperazin-1-yl)-[1]benzothieno[2,3-b][1,5]benzothiazepine

Sources & evidence

ORD record
ord-26a6fb6aa93342b99c9f1c9006dcbc2a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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