Bromide ion → 1-(2-toluoylmethyl)-2-oxo-3-tert-butoxycarbonylamino-5-(3-methyl-2-butenoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

HRID 185329Notes

Reaction equation

HRID 185329 reaction equation
[Br-:49].[Br:28][CH2:29][C:30](=[O:31])[c:32]1[c:33]([CH3:38])[cH:34][cH:35][cH:36][cH:37]1.[CH2:50]([N+:51]([CH2:52][CH2:53][CH2:54][CH3:55])([CH2:56][CH2:57][CH2:58][CH3:59])[CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH3:66].[CH3:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1.[CH3:67][CH2:68][O:69][C:70](=[O:71])[CH3:72].[ClH:41].[Na+:40].[O:1]=[C:2]1[CH:3]([NH:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:4][N:5]([C:14]([CH:15]=[C:16]([CH3:17])[CH3:18])=[O:19])[c:6]2[c:7]([cH:9][c:10]([CH3:13])[cH:11][cH:12]2)[NH:8]1.[OH-:39]>>[O:1]=[C:2]1[CH:3]([NH:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:4][N:5]([C:14]([CH:15]=[C:16]([CH3:17])[CH3:18])=[O:19])[c:6]2[c:7]([cH:9][c:10]([CH3:13])[cH:11][cH:12]2)[N:8]1[CH2:29][C:30](=[O:31])[c:32]1[c:33]([CH3:38])[cH:34][cH:35][cH:36][cH:37]1

Participants

10

Reactant 9

HCID 259Bromide ionHCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 1140TolueneHCID 8857Ethyl AcetateHCID 16028TetrabutylammoniumHCID 124306762-Bromo-2'-methylacetophenoneHCID 212015842-oxo-3-tert-butoxycarbonylamino-5-(3-methyl-2-butenoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Product 1

HCID 212018071-(2-toluoylmethyl)-2-oxo-3-tert-butoxycarbonylamino-5-(3-methyl-2-butenoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Sources & evidence

ORD record
ord-9e6026a4cc384070966d89ab23898211
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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