Water → 2-Bromo-4-fluoro-6-(9-oxo-4,4-dimethyl-1,10diazatricyclo[6.4.0.02,6]-dodeca-2(6),7-dien-10-yl)benzyl Acetate

HRID 2332162Notes

Reaction equation

HRID 2332162 reaction equation
[C:16]([CH3:17])(=[O:18])[O:19][CH2:20][c:21]1[c:22]([Br:29])[cH:23][c:24]([F:28])[cH:25][c:26]1[Br:27].[C:30](=[O:31])([O-:32])[O-:33].[CH2:37]1[O:38][CH2:39][CH2:40][O:41][CH2:42]1.[CH3:1][C:2]1([CH3:15])[CH2:3][c:4]2[n:5]3[c:10]([cH:11][c:12]2[CH2:13]1)[C:9](=[O:14])[NH:8][CH2:7][CH2:6]3.[CH3:99][CH2:100][O:101][C:102](=[O:103])[CH3:104].[CH:45](=[CH:46][C:47]([CH:48]=[CH:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[O:56])[c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[CH:63](=[CH:64][C:65]([CH:66]=[CH:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1)=[O:74])[c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1.[CH:81](=[CH:82][C:83]([CH:84]=[CH:85][c:86]1[cH:87][cH:88][cH:89][cH:90][cH:91]1)=[O:92])[c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1.[Cs+:34].[Cs+:35].[OH2:36].[Pd:43].[Pd:44]>>[CH3:1][C:2]1([CH3:15])[CH2:3][c:4]2[n:5]3[c:10]([cH:11][c:12]2[CH2:13]1)[C:9](=[O:14])[N:8]([c:22]1[c:21]([CH2:20][O:19][C:16]([CH3:17])=[O:18])[c:26]([Br:27])[cH:25][c:24]([F:28])[cH:23]1)[CH2:7][CH2:6]3

Participants

10

Reactant 9

HCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 580442027,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-oneHCID 670165932,6-Dibromo-4-fluorobenzyl acetate

Product 1

HCID 670163042-Bromo-4-fluoro-6-(9-oxo-4,4-dimethyl-1,10diazatricyclo[6.4.0.02,6]-dodeca-2(6),7-dien-10-yl)benzyl Acetate

Sources & evidence

ORD record
ord-1bf128ae01394948a75b42fecd320ed8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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