Calcium Cation → 1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro7-(5((5-methyl-2-oxo-1,3-dioxolen-4-yl)methyl)-2,5diazabicyclo(2.2.1)-hept-2-yl)-4-oxoquinoline-3-carboxylic acid

HRID 1552989Notes

Reaction equation

HRID 1552989 reaction equation
[Br:41][CH2:42][c:43]1[o:44][c:45](=[O:49])[o:46][c:47]1[CH3:48].[C:32](=[O:33])([OH:34])[O-:35].[C:37](=[O:38])([OH:39])[O-:40].[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH3:55].[CH:2]12[N:3]([c:9]3[c:10]([F:31])[cH:11][c:12]4[c:13](=[O:30])[c:14]([C:27](=[O:28])[OH:29])[cH:15][n:16](-[c:19]5[c:20]([F:26])[cH:21][c:22]([F:25])[cH:23][cH:24]5)[c:17]4[cH:18]3)[CH2:4][CH:5]([NH:6][CH2:7]1)[CH2:8]2.[Ca+2:36].[O:56]=[CH:57][N:58]([CH3:59])[CH3:60].[OH2:1].[OH2:61]>>[CH:2]12[N:3]([c:9]3[c:10]([F:31])[cH:11][c:12]4[c:13](=[O:30])[c:14]([C:27](=[O:28])[OH:29])[cH:15][n:16](-[c:19]5[c:20]([F:26])[cH:21][c:22]([F:25])[cH:23][cH:24]5)[c:17]4[cH:18]3)[CH2:4][CH:5]([N:6]([CH2:42][c:43]3[o:44][c:45](=[O:49])[o:46][c:47]3[CH3:48])[CH2:7]1)[CH2:8]2

Participants

8

Reactant 7

HCID 271Calcium CationHCID 769Bicarbonate Ion2×HCID 962Water2×HCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 107741414-(Bromomethyl)-5-methyl-1,3-dioxol-2-oneHCID 140148307-(2,5-Diazabicyclo(2.2.1)hept-2-yl)-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid

Product 1

HCID 140148351-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro7-(5((5-methyl-2-oxo-1,3-dioxolen-4-yl)methyl)-2,5diazabicyclo(2.2.1)-hept-2-yl)-4-oxoquinoline-3-carboxylic acid

Sources & evidence

ORD record
ord-5be56972e1bc49e187887d8eeb3a2353
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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