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

HRID 285286Notes

Reaction equation

HRID 285286 reaction equation
[Br-:50].[Br:29][CH2:30][C:31](=[O:32])[c:33]1[c:34]([CH3:39])[cH:35][cH:36][cH:37][cH:38]1.[CH2:51]([N+:52]([CH2:53][CH2:54][CH2:55][CH3:56])([CH2:57][CH2:58][CH2:59][CH3:60])[CH2:61][CH2:62][CH2:63][CH3:64])[CH2:65][CH2:66][CH3:67].[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[CH3:68][CH2:69][O:70][C:71](=[O:72])[CH3:73].[ClH:42].[Na+:41].[O:1]=[C:2]1[CH:3]([NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:4][N:5]([C:14](=[O:15])[c:16]2[o:17][cH:18][cH:19][cH:20]2)[c:6]2[c:7]([cH:9][c:10]([CH3:13])[cH:11][cH:12]2)[NH:8]1.[OH-:40]>>[O:1]=[C:2]1[CH:3]([NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:4][N:5]([C:14](=[O:15])[c:16]2[o:17][cH:18][cH:19][cH:20]2)[c:6]2[c:7]([cH:9][c:10]([CH3:13])[cH:11][cH:12]2)[N:8]1[CH2:30][C:31](=[O:32])[c:33]1[c:34]([CH3:39])[cH:35][cH:36][cH:37][cH:38]1

Participants

10

Reactant 9

HCID 259Bromide ionHCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 1140TolueneHCID 8857Ethyl AcetateHCID 16028TetrabutylammoniumHCID 124306762-Bromo-2'-methylacetophenoneHCID 212018672-oxo-3-tert-butoxycarbonylamino-5-(furan-2-ylcarbonyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Product 1

HCID 212016051-(2-toluoylmethyl)-2-oxo-3-tert-butoxycarbonylamino-5-(furan-2-ylcarbonyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Sources & evidence

ORD record
ord-0352b57002034f06bfeba62836011d49
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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