Toluene → (10,11-Dihydro-5H-pyrrolo[2,1-c][1,4] benzodiazepin-10-yl)-(2-methoxy-2'-trifluoromethyl-[1,1'-biphenyl]-4-yl)-methanone

HRID 288804Notes

Reaction equation

HRID 288804 reaction equation
[CH3:1][O:2][c:3]1[c:4](-[c:12]2[c:13]([C:18]([F:19])([F:20])[F:21])[cH:14][cH:15][cH:16][cH:17]2)[cH:5][cH:6][c:7]([C:9](=[O:10])[OH:11])[cH:8]1.[CH3:49][N:50]([CH3:51])[CH:52]=[O:53].[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[CH:40]([N:41]([CH2:42][CH3:43])[CH:44]([CH3:45])[CH3:46])([CH3:47])[CH3:48].[S:22]([Cl:23])([Cl:24])=[O:25].[cH:26]1[cH:27][cH:28][n:29]2[c:30]1[CH2:31][NH:32][c:33]1[c:34]([cH:36][cH:37][cH:38][cH:39]1)[CH2:35]2>>[CH3:1][O:2][c:3]1[c:4](-[c:12]2[c:13]([C:18]([F:19])([F:20])[F:21])[cH:14][cH:15][cH:16][cH:17]2)[cH:5][cH:6][c:7]([C:9](=[O:10])[N:32]2[CH2:31][c:30]3[cH:26][cH:27][cH:28][n:29]3[CH2:35][c:34]3[c:33]2[cH:39][cH:38][cH:37][cH:36]3)[cH:8]1

Participants

7

Reactant 6

HCID 1140TolueneHCID 6228DimethylformamideHCID 24386Thionyl ChlorideHCID 81531DiisopropylethylamineHCID 1554704810,11-Dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepineHCID 219477213-Methoxy-4-(2-trifluoromethylphenyl)benzoic acid

Product 1

HCID 21947785(10,11-Dihydro-5H-pyrrolo[2,1-c][1,4] benzodiazepin-10-yl)-(2-methoxy-2'-trifluoromethyl-[1,1'-biphenyl]-4-yl)-methanone

Sources & evidence

ORD record
ord-0422165200bd4ed990fb0ee55a91352f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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