Acetone → 2-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propionitrile

HRID 189785Notes

Reaction equation

HRID 189785 reaction equation
[CH3:31][C:32]([CH3:33])=[O:34].[ClH:1].[NH:2]1[CH2:3][CH:4]([c:6]2[cH:7][c:8]3[c:9]([cH:26][cH:27]2)-[c:10]2[n:11][c:12](-[c:18]4[n:19]([CH:23]([CH3:24])[CH3:25])[n:20][cH:21][n:22]4)[cH:13][n:14]2[CH2:15][CH2:16][O:17]3)[CH2:5]1.[Na:28][C:29]#[N:30].[OH2:35]>>[N:2]1([C:32]([C:29]#[N:30])([CH3:31])[CH3:33])[CH2:3][CH:4]([c:6]2[cH:7][c:8]3[c:9]([cH:26][cH:27]2)-[c:10]2[n:11][c:12](-[c:18]4[n:19]([CH:23]([CH3:24])[CH3:25])[n:20][cH:21][n:22]4)[cH:13][n:14]2[CH2:15][CH2:16][O:17]3)[CH2:5]1

Participants

6

Reactant 5

HCID 180AcetoneHCID 313Hydrochloric AcidHCID 962WaterHCID 582045919-(Azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepineHCID 178511850HCID 178511850, compound

Product 1

HCID 582046722-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propionitrile

Sources & evidence

ORD record
ord-1a1489b3eed947fe80f93a97a8817a11
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

Loading…