Dichloromethane → 4-(3-Nitro-phenyl)-8-phenylethynyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 1217439Notes

Reaction equation

HRID 1217439 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:22][C:23]([CH2:24][C:25](=[O:5])[c:27]2[cH:28][c:29]([N+:33](=[O:34])[O-:35])[cH:30][cH:31][cH:32]2)=[O:36])[cH:10][c:11]([C:14]#[C:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:12][cH:13]1)([CH3:6])([CH3:26])[CH3:37].[Cl:45][CH2:46][Cl:47].[F:38][C:39]([F:40])([F:41])[C:42]([OH:43])=[O:44]>>[N:7]1=[C:25]([c:27]2[cH:28][c:29]([N+:33](=[O:34])[O-:35])[cH:30][cH:31][cH:32]2)[CH2:24][C:23](=[O:36])[NH:22][c:9]2[c:8]1[cH:13][cH:12][c:11]([C:14]#[C:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[cH:10]2

Participants

4

Reactant 3

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 86588018{2-[3-(3-Nitro-phenyl)-3-oxo-propionylamino]-4-phenylethynyl-phenyl}-carbamic acid tert.-butyl ester

Product 1

HCID 222249504-(3-Nitro-phenyl)-8-phenylethynyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-1726a994088047049c956bc0259ef41c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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