Bicarbonate Ion → 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

HRID 297525

반응식

HRID 297525 반응식
[Cl:28][C:29]([Cl:30])([O:31][C:32](=[O:33])[O:34][C:35]([Cl:36])([Cl:37])[Cl:38])[Cl:39].[Cl:45][c:46]1[cH:47][cH:48][c:49]2[c:50]([N:57]3[CH2:58][CH2:59][NH:60][CH2:61][CH2:62]3)[cH:51][c:52]([NH2:56])[n:53][c:54]2[cH:55]1.[F:21][C:22]([F:23])([F:24])[C:25]([OH:26])=[O:27].[Na+:44].[O-:40][C:41]([OH:42])=[O:43].[O:1]=[C:2]1[N:3]([C:13](=[O:14])[NH:15][CH2:16][C:17]([F:18])([F:19])[F:20])[CH2:4][CH2:5][CH2:6][CH2:7][CH:8]1[NH:9][C:10]([OH:11])=[O:12]>>[O:1]=[C:2]1[N:3]([C:13](=[O:14])[NH:15][CH2:16][C:17]([F:18])([F:19])[F:20])[CH2:4][CH2:5][CH2:6][CH2:7][CH:8]1[NH:9][C:10](=[O:12])[N:60]1[CH2:59][CH2:58][N:57]([c:50]2[c:49]3[cH:48][cH:47][c:46]([Cl:45])[cH:55][c:54]3[n:53][c:52]([NH2:56])[cH:51]2)[CH2:62][CH2:61]1

참가 물질

7

반응물 6

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6422Trifluoroacetic acidHCID 94429TriphosgeneHCID 211017487-Chloro-4-(1-piperazinyl)-2-quinolinamineHCID 178526076[2-oxo-1-(2,2,2-trifluoroethylcarbamoyl)azepan-3-yl]carbamic acid

생성물 1

HCID 211015183-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

출처 및 근거

ORD 기록
ord-97f489ab1bb64100b0deb6fac251640b
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

연결된 노트

불러오는 중…