Acetate → 2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-9-(2-(methylsulfonyl)phenyl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine

HRID 2336148Notes

Reaction equation

HRID 2336148 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][cH:16][n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2.[C:55]([O-:56])(=[O:57])[CH3:58].[C:60]([O-:61])(=[O:62])[CH3:63].[CH2:52]([Cl:53])[Cl:54].[CH3:34][S:35](=[O:36])(=[O:37])[c:38]1[c:39]([B:44]([OH:45])[OH:46])[cH:40][cH:41][cH:42][cH:43]1.[CH3:47][N:48]([CH3:49])[CH:50]=[O:51].[K+:29].[K+:30].[K+:31].[N:32]#[N:33].[P:24]([O-:25])([O-:26])([O-:27])=[O:28].[Pd+2:59]>>[c:2]1(-[c:39]2[c:38]([S:35]([CH3:34])(=[O:36])=[O:37])[cH:43][cH:42][cH:41][cH:40]2)[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][cH:16][n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2

Participants

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 947NitrogenHCID 1061PhosphateHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27735392-(Methylsulfonyl)phenylboronic AcidHCID 582043138-bromo-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene

Product 1

HCID 582044722-(1-isopropyl-1H-1,2,4-triazol-5-yl)-9-(2-(methylsulfonyl)phenyl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine

Sources & evidence

ORD record
ord-f58a0aeab15d4130881001ab72a5c0ed
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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