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

HRID 2150705

Reaction equation

HRID 2150705 reaction equation
[Br-:48].[Br:27][CH2:28][C:29](=[O:30])[c:31]1[c:32]([CH3:37])[cH:33][cH:34][cH:35][cH:36]1.[CH2:49]([N+:50]([CH2:51][CH2:52][CH2:53][CH3:54])([CH2:55][CH2:56][CH2:57][CH3:58])[CH2:59][CH2:60][CH2:61][CH3:62])[CH2:63][CH2:64][CH3:65].[CH3:41][c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1.[ClH:40].[Na+:39].[O:1]=[C:2]1[CH:3]([NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:4][N:5]([CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[c:6]2[c:7]([cH:9][c:10]([CH3:13])[cH:11][cH:12]2)[NH:8]1.[OH-:38]>>[O:1]=[C:2]1[CH:3]([NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:4][N:5]([CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[c:6]2[c:7]([cH:9][c:10]([CH3:13])[cH:11][cH:12]2)[N:8]1[CH2:28][C:29](=[O:30])[c:31]1[c:32]([CH3:37])[cH:33][cH:34][cH:35][cH:36]1

Participants

9

Reactant 8

HCID 259Bromide ionHCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 1140TolueneHCID 16028TetrabutylammoniumHCID 124306762-Bromo-2'-methylacetophenoneHCID 212017442-oxo-3-tert-butoxycarbonylamino-5-(3-methyl-2-butenyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Product 1

HCID 212016671-(2-toluoylmethyl)-2-oxo-3-tert-butoxycarbonylamino-5-(3-methyl-2-butenyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Sources & evidence

ORD record
ord-03b60d35a096491dbd119cdb412dc419
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Linked notes

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