Acetic Acid → [4-Chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] benzoate

HRID 1557669Notes

Reaction equation

HRID 1557669 reaction equation
[C:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)(=[O:8])[O:9][CH:10]([C:11]([O:13][CH3:12])=[O:14])[CH2:15][c:16]1[c:17]([CH2:26][NH:27][CH2:28][C:29]([F:30])([F:31])[F:32])[c:18]2[cH:19][n:20][nH:21][c:22]2[c:23]([Cl:25])[cH:24]1.[CH3:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1.[CH3:40][C:41](=[O:42])[OH:43]>>[C:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)(=[O:8])[O:9][CH:10]1[C:11](=[O:13])[N:27]([CH2:28][C:29]([F:30])([F:31])[F:32])[CH2:26][c:17]2[c:16]([cH:24][c:23]([Cl:25])[c:22]3[c:18]2[cH:19][n:20][nH:21]3)[CH2:15]1

Participants

4

Reactant 3

HCID 176Acetic AcidHCID 1140TolueneHCID 67317561[3-[7-chloro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indazol-5-yl]-1-methoxy-1-oxopropan-2-yl] benzoate

Product 1

HCID 67317759[4-Chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] benzoate

Sources & evidence

ORD record
ord-22e1d805fd5847a8bf62f7bfd5f3a9cd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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