Acetonitrile → trans-8-Chloro-5-(2-methoxy-ethyl)-1-[4-(5-methyl-isoxazol-3-yl)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene

HRID 1236257Notes

Reaction equation

HRID 1236257 reaction equation
[C:28](=[O:29])([O-:30])[O-:31].[CH3:34][O:35][CH2:36][CH2:37][Br:38].[CH3:39][C:40]#[N:41].[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:26][cH:27]1)-[n:6]1[c:7]([CH:14]3[CH2:15][CH2:16][CH:17]([c:20]4[n:21][o:22][c:23]([CH3:25])[cH:24]4)[CH2:18][CH2:19]3)[n:8][n:9][c:10]1[CH2:11][NH:12][CH2:13]2.[Cs+:32].[Cs+:33]>>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:26][cH:27]1)-[n:6]1[c:7]([CH:14]3[CH2:15][CH2:16][CH:17]([c:20]4[n:21][o:22][c:23]([CH3:25])[cH:24]4)[CH2:18][CH2:19]3)[n:8][n:9][c:10]1[CH2:11][N:12]([CH2:37][CH2:36][O:35][CH3:34])[CH2:13]2

Participants

6

Reactant 5

HCID 6342AcetonitrileHCID 19660Carbonate IonHCID 809722-Bromoethyl methyl etherHCID 104967Cesium cation2×HCID 54588934trans-8-chloro-1-[4-(5-methyl-isoxazol-3-yl)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene

Product 1

HCID 54589246trans-8-Chloro-5-(2-methoxy-ethyl)-1-[4-(5-methyl-isoxazol-3-yl)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene

Sources & evidence

ORD record
ord-1639b6e671d34af687f5fde396a81b41
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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