Bromide ion → 2-[3-(4-Fluoro-phenoxy)-phenyl]-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one

반응식

[Br-:21].[F:22][c:23]1[cH:24][cH:25][c:26]([O:27][c:28]2[cH:29][c:30]([B:31]([OH:32])[OH:33])[cH:34][cH:35][cH:36]2)[cH:37][cH:38]1.[c:1]1(-[c:7]2[nH:8][c:9]3[cH:10][cH:11][cH:12][c:13]4[c:14]3[c:15]2[CH2:16][CH2:17][NH:18][C:19]4=[O:20])[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1(-[c:7]2[nH:8][c:9]3[cH:10][cH:11][cH:12][c:13]4[c:14]3[c:15]2[CH2:16][CH2:17][NH:18][C:19]4=[O:20])[cH:2][cH:3][cH:4][c:5]([O:27][c:26]2[cH:25][cH:24][c:23]([F:22])[cH:38][cH:37]2)[cH:6]1

참가 물질

반응물 3

HCID 259Bromide ion

HCID 102208822-Phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

HCID 222667133-(4-Fluorophenoxy)phenylboronic acid

생성물 1

HCID 222667062-[3-(4-Fluoro-phenoxy)-phenyl]-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one

출처 및 근거

ORD 기록: ord-61ea6beade654b4cb2c65473018640ba
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D

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