Sodium ion → 2,9-dichloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]-benzazepine

HRID 2161558Notes

Reaction equation

HRID 2161558 reaction equation
[C:1]([N:5]([C:3](=[O:4])[O-:6])[CH2:9][c:10]1[cH:11][n:12][c:13]([Cl:33])[cH:14][c:15]1-[c:16]1[c:17]([C:23](=[O:2])[c:24]2[c:25]([F:31])[cH:26][cH:27][cH:28][c:29]2[F:30])[cH:18][c:19]([Cl:22])[cH:20][cH:21]1)([CH3:7])([CH3:8])[CH3:32].[CH2:48]([Cl:49])[Cl:50].[Na+:42].[Na+:43].[O-:44][C:45](=[O:46])[O-:47].[OH2:41].[OH:34][C:35]([C:36]([F:37])([F:38])[F:39])=[O:40]>>[N:5]1=[C:23]([c:24]2[c:25]([F:31])[cH:26][cH:27][cH:28][c:29]2[F:30])[c:17]2[c:16]([cH:21][cH:20][c:19]([Cl:22])[cH:18]2)-[c:15]2[c:10]([cH:11][n:12][c:13]([Cl:33])[cH:14]2)[CH2:9]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 19660Carbonate IonHCID 178448992N-tert-butyl-N-[[6-chloro-4-[4-chloro-2-(2,6-difluorobenzoyl)phenyl]-3-pyridinyl]methyl]carbamate

Product 1

HCID 593026122,9-dichloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]-benzazepine

Sources & evidence

ORD record
ord-00d94d4210d34b2b968007024f799b5c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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