Acetate → tert-butyl (1E,4E)-8-(4-(dimethylcarbamoyl)phenyl)-4-(dipropylcarbamoyl)-3H-benzo[b]azepin-2-ylcarbamate

HRID 2133426Notes

Reaction equation

HRID 2133426 reaction equation
[Br:7][c:8]1[cH:9][cH:10][c:11]2[c:12]([cH:35]1)[N:13]=[C:14]([NH:27][C:28]([O:29][C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[CH2:15][C:16]([C:18]([N:19]([CH2:20][CH2:21][CH3:22])[CH2:23][CH2:24][CH3:25])=[O:26])=[CH:17]2.[C:1](=[O:2])([O-:3])[O-:4].[CH3:68][N:69]([C:70](=[O:71])[c:72]1[cH:73][cH:74][c:75]([B:78]([OH:79])[OH:80])[cH:76][cH:77]1)[CH3:81].[CH3:82][CH2:83][OH:84].[CH3:86][CH2:87][O:88][C:89]([CH3:90])=[O:91].[K:37].[K:38].[N:66]#[N:67].[Na+:5].[Na+:6].[O-:93][C:94]([CH3:95])=[O:96].[O-:97][C:98]([CH3:99])=[O:100].[OH2:36].[OH2:85].[Pd+2:92].[c:39]1([P:40]([c:41]2[cH:42][cH:43][c:44]([S:45]([OH:46])(=[O:47])=[O:48])[cH:49][cH:50]2)[c:51]2[cH:52][cH:53][c:54]([S:55]([OH:56])(=[O:57])=[O:58])[cH:59][cH:60]2)[cH:61][cH:62][cH:63][cH:64][cH:65]1>>[c:8]1(-[c:75]2[cH:74][cH:73][c:72]([C:70]([N:69]([CH3:68])[CH3:81])=[O:71])[cH:77][cH:76]2)[cH:9][cH:10][c:11]2[c:12]([cH:35]1)[N:13]=[C:14]([NH:27][C:28]([O:29][C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[CH2:15][C:16]([C:18]([N:19]([CH2:20][CH2:21][CH3:22])[CH2:23][CH2:24][CH3:25])=[O:26])=[CH:17]2

Participants

13

Reactant 12

HCID 175Acetate2×HCID 702EthanolHCID 923Sodium ion2×HCID 947NitrogenHCID 962Water2×HCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 35037674-(Dimethylcarbamoyl)phenylboronic AcidHCID 43036894,4'-(Phenylphosphinidene)bis-benzenesulfonic acidHCID 5462222Potassium2×HCID 46928349tert-Butyl (8-bromo-4-(dipropylcarbamoyl)-3H-benzo[b]azepin-2-yl)carbamate

Product 1

HCID 86653475tert-butyl (1E,4E)-8-(4-(dimethylcarbamoyl)phenyl)-4-(dipropylcarbamoyl)-3H-benzo[b]azepin-2-ylcarbamate

Sources & evidence

ORD record
ord-74a65ae2a1cb4a48880b2d858adee5e1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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