Acetate → Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-7,8-dimethyl-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

HRID 2146987Notes

Reaction equation

HRID 2146987 reaction equation
[C:94]([O-:95])(=[O:96])[CH3:97].[C:99]([O-:100])(=[O:101])[CH3:102].[CH3:39][B:40]([OH:41])[OH:42].[CH3:81][c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1.[CH3:88][CH2:89][O:90][C:91](=[O:92])[CH3:93].[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:33][c:34]([Br:38])[c:35]([CH3:37])[cH:36]2)[CH:10]([N:14]([CH2:15][c:16]2[cH:17][c:18]([C:26]([F:27])([F:28])[F:29])[cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2)[C:30]([CH3:31])=[O:32])[CH2:11][CH2:12][CH2:13]1.[CH:43]1([P:44]([CH:45]2[CH2:46][CH2:47][CH2:48][CH2:49][CH2:50]2)[c:51]2[cH:52][cH:53][cH:54][cH:55][c:56]2-[c:57]2[c:58]([O:59][CH3:60])[cH:61][cH:62][cH:63][c:64]2[O:65][CH3:66])[CH2:67][CH2:68][CH2:69][CH2:70][CH2:71]1.[K+:78].[K+:79].[K+:80].[OH2:72].[P:73]([O-:74])([O-:75])([O-:76])=[O:77].[Pd+2:98]>>[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:33][c:34]([CH3:39])[c:35]([CH3:37])[cH:36]2)[CH:10]([N:14]([CH2:15][c:16]2[cH:17][c:18]([C:26]([F:27])([F:28])[F:29])[cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2)[C:30]([CH3:31])=[O:32])[CH2:11][CH2:12][CH2:13]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 8857Ethyl AcetateHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 139377Methylboronic AcidHCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenylHCID 59003226Isopropyl-5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-7-bromo-8-methyl-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

Product 1

HCID 59003160Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-7,8-dimethyl-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

Sources & evidence

ORD record
ord-0bf679ad33f245beae943de2d62bb236
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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