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

HRID 2349078Notes

Reaction equation

HRID 2349078 reaction equation
[C:85]([O-:86])(=[O:87])[CH3:88].[C:90]([O-:91])(=[O:92])[CH3:93].[CH3:79][CH2:80][O:81][C:82](=[O:83])[CH3:84].[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:33][cH:34][c:35]([Br: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:47]1([P:48]([CH:49]2[CH2:50][CH2:51][CH2:52][CH2:53][CH2:54]2)[c:55]2[cH:56][cH:57][cH:58][cH:59][c:60]2-[c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[CH2:67][CH2:68][CH2:69][CH2:70][CH2:71]1.[F-:72].[K+:73].[O:74]1[CH2:75][CH2:76][CH2:77][CH2:78]1.[OH:38][B:39]([OH:40])[c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[Pd+2:89]>>[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:33][cH:34][c:35](-[c:41]3[cH:42][cH:43][cH:44][cH:45][cH:46]3)[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

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium CationHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 28179Fluoride IonHCID 66827Phenylboronic AcidHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27342162-(Dicyclohexylphosphino)biphenylHCID 59003154Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-bromo-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

Product 1

HCID 59003148Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-phenyl-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

Sources & evidence

ORD record
ord-f86cc33fac3741b48068899aa13427d1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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