Acetate → 7-chloro-6-[1-(3-fluorophenyl)-ethylamino]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine

HRID 203819Notes

Reaction equation

HRID 203819 reaction equation
[C:47](=[O:48])([O-:49])[O-:50].[CH3:89][c:90]1[cH:91][cH:92][cH:93][cH:94][cH:95]1.[CH3:96][CH2:97][O:98][C:99]([CH3:100])=[O:101].[Cl:63][c:64]1[c:65]([O:81][S:82]([C:83]([F:84])([F:85])[F:86])(=[O:87])=[O:88])[c:66]2[c:67]([cH:79][cH:80]1)[CH2:68][CH2:69][N:70]([C:73]([C:74]([F:75])([F:76])[F:77])=[O:78])[CH2:71][CH2:72]2.[Cs+:51].[Cs+:52].[F:53][c:54]1[cH:55][c:56]([CH:60]([CH3:61])[NH2:62])[cH:57][cH:58][cH:59]1.[O-:103][C:104]([CH3:105])=[O:106].[O-:107][C:108]([CH3:109])=[O:110].[Pd+2:102].[cH:1]1[cH:2][cH:3][c:4]([P:5]([c:6]2[cH:7][cH:8][c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[c:15]2-[c:16]2[c:17]3[c:18]([cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24][c:25]2[P:26]([c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[cH:45][cH:46]1>>[F:53][c:54]1[cH:55][c:56]([CH:60]([CH3:61])[NH:62][c:65]2[c:64]([Cl:63])[cH:80][cH:79][c:67]3[c:66]2[CH2:72][CH2:71][N:70]([C:73]([C:74]([F:75])([F:76])[F:77])=[O:78])[CH2:69][CH2:68]3)[cH:57][cH:58][cH:59]1

Participants

10

Reactant 9

HCID 175Acetate2×HCID 1140TolueneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 27823621-(3-fluorophenyl)ethanamineHCID 574477477-Chloro-3-(2,2,2-trifluoroacetyl)-6-trifluoromethylsulfonyloxy-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Product 1

HCID 866296247-chloro-6-[1-(3-fluorophenyl)-ethylamino]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Sources & evidence

ORD record
ord-1a92968119a94b4aac4422c2991b2bb0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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