Bromide ion → 7-Bromo-5-(2-fluoro-phenyl)-3-methyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one

HRID 1237244Notes

Reaction equation

HRID 1237244 reaction equation
[Br-:31].[Br-:61].[C:1]([O:2][C:3](=[O:4])[NH:7][CH:8]([CH3:9])[C:10]([NH:11][c:12]1[c:13]([C:19](=[O:5])[c:20]2[c:21]([F:26])[cH:22][cH:23][cH:24][cH:25]2)[cH:14][c:15]([Br:18])[cH:16][cH:17]1)=[O:28])([CH3:6])([CH3:27])[CH3:29].[CH3:92][CH2:93][O:94][C:95]([CH3:96])=[O:97].[Cl:62][c:63]1[cH:64][cH:65][c:66]2[c:86]([cH:87]1)[C:79]([c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1)=[N:78][CH2:77][c:76]1[n:67]-2[cH:68][n:69][c:70]1[C:71]([O:72][CH2:73][CH3:74])=[O:75].[Cl:88][CH:89]([Cl:90])[Cl:91].[ClH:30].[K+:32].[NH2:33][c:34]1[cH:35][cH:36][c:37]([Br:38])[cH:39][c:40]1[C:41]([c:42]1[cH:43][cH:44][cH:45][cH:46][c:47]1[Cl:48])=[O:49].[NH:50]1[c:51]2[cH:52][cH:53][cH:54][cH:55][c:56]2[CH:57]=[CH:58][CH:59]=[N:60]1>>[N:7]1=[C:19]([c:20]2[c:21]([F:26])[cH:22][cH:23][cH:24][cH:25]2)[c:13]2[c:12]([cH:17][cH:16][c:15]([Br:18])[cH:14]2)[NH:11][C:10](=[O:28])[CH:8]1[CH3:9]

Participants

10

Reactant 9

HCID 259Bromide ion2×HCID 313Hydrochloric AcidHCID 813Potassium CationHCID 6212ChloroformHCID 8857Ethyl AcetateHCID 134664BenzodiazepineHCID 1629235-Bromo-2'-chloro-2-aminobenzophenoneHCID 14907889HCID 14907889, compoundHCID 68523676{1-[4-Bromo-2-(2-fluorobenzoyl)-phenylcarbamoyl]-ethyl)-carbamic acid tert-butyl ester

Product 1

HCID 685254147-Bromo-5-(2-fluoro-phenyl)-3-methyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-0fcc599214c144e5a1ce82d1dccccc80
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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