Hydrochloric Acid → N-ethyl-2,5-difluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzamide

HRID 104341Notes

Reaction equation

HRID 104341 reaction equation
[C:38]([CH2:39][P+:40]([CH3:41])([CH3:42])[CH3:43])#[N:44].[C:54](#[N:55])[CH2:56][CH3:57].[CH2:18]([CH3:19])[NH:20][C:21]([c:22]1[c:23]([F:35])[cH:24][c:25]([N:29]2[CH2:30][CH2:31][NH:32][CH2:33][CH2:34]2)[c:26]([F:28])[cH:27]1)=[O:36].[CH3:61][OH:62].[CH:45]([N:46]([CH2:47][CH3:48])[CH:49]([CH3:50])[CH3:51])([CH3:52])[CH3:53].[Cl:58][CH2:59][Cl:60].[ClH:17].[I-:37].[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:10]([n:11][cH:12]1)[N:9]1[CH:8]([C:7](=[O:16])[NH:6]2)[CH2:15][CH2:14][CH2:13]1>>[CH2:2]([c:3]1[cH:4][c:5]2[c:10]([n:11][cH:12]1)[N:9]1[CH:8]([C:7](=[O:16])[NH:6]2)[CH2:15][CH2:14][CH2:13]1)[N:32]1[CH2:31][CH2:30][N:29]([c:25]2[cH:24][c:23]([F:35])[c:22]([C:21]([NH:20][CH2:18][CH3:19])=[O:36])[cH:27][c:26]2[F:28])[CH2:34][CH2:33]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 887MethanolHCID 6344DichloromethaneHCID 7854PropionitrileHCID 30165Iodide IonHCID 81531DiisopropylethylamineHCID 10514345Cyanomethyl(trimethyl)phosphaniumHCID 58324405N-ethyl-2,5-difluoro-4-piperazin-1-ylbenzamideHCID 6878493011-(Hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

Product 1

HCID 75236144N-ethyl-2,5-difluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzamide

Sources & evidence

ORD record
ord-67759ed482704810a52b0da321455c97
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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