Hydrochloric Acid → 2-{4-[2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-yl]-piperidin-1-yl}-2-methyl-propionic acid ethyl ester

HRID 2325743Notes

Reaction equation

HRID 2325743 reaction equation
[C:40](=[O:41])([O-:42])[O-:43].[CH2:31]([CH3:32])[O:33][C:34]([C:35]([CH3:36])([CH3:37])[Br:38])=[O:39].[CH:2]([CH3:3])([CH3:4])[n:5]1[n:6][c:7]([CH3:30])[n:8][c:9]1-[c:10]1[cH:11][n:12]2[c:18]([n:19]1)-[c:17]1[c:16]([cH:23][c:22]([CH:24]3[CH2:25][CH2:26][NH:27][CH2:28][CH2:29]3)[cH:21][cH:20]1)[O:15][CH2:14][CH2:13]2.[ClH:1].[Cs+:44].[Cs+:45].[O:46]=[CH:47][N:48]([CH3:49])[CH3:50]>>[CH:2]([CH3:3])([CH3:4])[n:5]1[n:6][c:7]([CH3:30])[n:8][c:9]1-[c:10]1[cH:11][n:12]2[c:18]([n:19]1)-[c:17]1[c:16]([cH:23][c:22]([CH:24]3[CH2:25][CH2:26][N:27]([C:35]([C:34]([O:33][CH2:31][CH3:32])=[O:39])([CH3:36])[CH3:37])[CH2:28][CH2:29]3)[cH:21][cH:20]1)[O:15][CH2:14][CH2:13]2

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 11745Propanoic acid, 2-bromo-2-methyl-, ethyl esterHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 582045042-(5-Methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-piperidin-4-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

Product 1

HCID 582048822-{4-[2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-yl]-piperidin-1-yl}-2-methyl-propionic acid ethyl ester

Sources & evidence

ORD record
ord-9dc88ce0728d4b7ebf5c954d0f8b4ba2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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