Toluene → 4-Cyanomethyl-8-fluoro-3-oxo-3,4-dihydro-2H-quinoxaline-1-carboxylic acid 2-methyl-4-(2,3,4,5-tetrahydrobenzo[b]azepine-1-carbonyl)benzylamide

HRID 201238Notes

Reaction equation

HRID 201238 reaction equation
[CH2:58]1[O:59][CH2:60][CH2:61][CH2:62]1.[CH3:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH:27]([N:28]([CH:29]([CH3:30])[CH3:31])[CH2:32][CH3:33])([CH3:34])[CH3:35].[Cl:16][C:17]([Cl:18])=[O:19].[F:1][c:2]1[c:3]2[c:8]([cH:9][cH:10][cH:11]1)[N:7]([CH2:12][C:13]#[N:14])[C:6](=[O:15])[CH2:5][NH:4]2.[NH2:36][CH2:37][c:38]1[c:39]([CH3:57])[cH:40][c:41]([C:44](=[O:45])[N:46]2[c:47]3[c:48]([cH:53][cH:54][cH:55][cH:56]3)[CH2:49][CH2:50][CH2:51][CH2:52]2)[cH:42][cH:43]1>>[F:1][c:2]1[c:3]2[c:8]([cH:9][cH:10][cH:11]1)[N:7]([CH2:12][C:13]#[N:14])[C:6](=[O:15])[CH2:5][N:4]2[C:17](=[O:19])[NH:36][CH2:37][c:38]1[c:39]([CH3:57])[cH:40][c:41]([C:44](=[O:45])[N:46]2[c:47]3[c:48]([cH:53][cH:54][cH:55][cH:56]3)[CH2:49][CH2:50][CH2:51][CH2:52]2)[cH:42][cH:43]1

Participants

7

Reactant 6

HCID 1140TolueneHCID 6371PhosgeneHCID 8028TetrahydrofuranHCID 81531DiisopropylethylamineHCID 15896086(4-(Aminomethyl)-3-methylphenyl)(2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methanoneHCID 23111114(5-Fluoro-2-oxo-3,4-dihydro-2H-quinoxalin-1-yl)acetonitrile

Product 1

HCID 115844924-Cyanomethyl-8-fluoro-3-oxo-3,4-dihydro-2H-quinoxaline-1-carboxylic acid 2-methyl-4-(2,3,4,5-tetrahydrobenzo[b]azepine-1-carbonyl)benzylamide

Sources & evidence

ORD record
ord-e7de5736cd0049438f91abbc11b5e1f6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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