Acetate → 4-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-yl]5,6-dihydro-2H-pyridine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester

HRID 193213Notes

Reaction equation

HRID 193213 reaction equation
[CH3:32][O:33][C:34](=[O:35])[CH:36]1[CH2:37][N:38]([C:50](=[O:51])[O:52][C:53]([CH3:54])([CH3:55])[CH3:56])[CH2:39][CH2:40][CH:41]1[O:42][S:43]([C:44]([F:45])([F:46])[F:47])(=[O:48])=[O:49].[CH3:58][C:59](=[O:60])[O-:61].[CH3:62][O:63][CH2:64][CH2:65][O:66][CH3:67].[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][cH:6][n:7][c:8]1-[c:9]1[cH:10][n:11]2[c:17]([n:18]1)-[c:16]1[c:15]([cH:22][c:21]([B:23]3[O:24][C:25]([CH3:26])([CH3:27])[C:28]([CH3:29])([CH3:30])[O:31]3)[cH:20][cH:19]1)[O:14][CH2:13][CH2:12]2.[Cl:68][CH2:69][Cl:70].[K+:57].[OH2:71]>>[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][cH:6][n:7][c:8]1-[c:9]1[cH:10][n:11]2[c:17]([n:18]1)-[c:16]1[c:15]([cH:22][c:21]([C:41]3=[C:36]([C:34]([O:33][CH3:32])=[O:35])[CH2:37][N:38]([C:50](=[O:51])[O:52][C:53]([CH3:54])([CH3:55])[CH3:56])[CH2:39][CH2:40]3)[cH:20][cH:19]1)[O:14][CH2:13][CH2:12]2

Participants

8

Reactant 7

HCID 175AcetateHCID 813Potassium CationHCID 962WaterHCID 6344DichloromethaneHCID 80711,2-DimethoxyethaneHCID 582047132-(1-isopropyl-1H-1,2,4-triazol-5-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepineHCID 866523114-Trifluoromethanesulphonyloxy-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester

Product 1

HCID 582042864-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-yl]5,6-dihydro-2H-pyridine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester

Sources & evidence

ORD record
ord-5863c4cc1e814a70807603d63101c924
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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