Water → 5-(9-(4-chlorophenyl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-2-yl)-1-isopropyl-1H-1,2,4-triazol-3-amine

HRID 172672Notes

Reaction equation

HRID 172672 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:23][cH:24]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][c:16]([NH2:22])[n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2.[C:35](=[O:36])([O-:37])[O-:38].[Cl:25][c:26]1[cH:27][cH:28][c:29]([B:32]([OH:33])[OH:34])[cH:30][cH:31]1.[Cs+:39].[Cs+:40].[O:41]1[CH2:42][CH2:43][O:44][CH2:45][CH2:46]1.[OH2:47]>>[c:2]1(-[c:29]2[cH:28][cH:27][c:26]([Cl:25])[cH:31][cH:30]2)[cH:3][c:4]2[c:5]([cH:23][cH:24]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][c:16]([NH2:22])[n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2

Participants

7

Reactant 6

HCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 742994-Chlorophenylboronic acidHCID 104967Cesium cation2×HCID 582044395-(8-Bromo-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-2-yl)-1-isopropyl-1H-[1,2,4]triazol-3-ylamine

Product 1

HCID 582046395-(9-(4-chlorophenyl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-2-yl)-1-isopropyl-1H-1,2,4-triazol-3-amine

Sources & evidence

ORD record
ord-fee5a12324d742e9b726517132b0c9f3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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