(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate

C12H7F2NO4S — CID 22075359

IUPAC(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate
SMILESO=C(O)Oc1cn2c3c(c(F)c(F)cc3c1=O)SCC2
InChIInChI=1S/C12H7F2NO4S/c13-6-3-5-9-11(8(6)14)20-2-1-15(9)4-7(10(5)16)19-12(17)18/h3-4H,1-2H2,(H,17,18)
InChIKeyCOMLJSHWSKRSGM-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.44
Rot. Bonds1

About (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate

(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate (PubChem CID 22075359) has the molecular formula C12H7F2NO4S and a molecular weight of 299.25 g/mol. Its IUPAC name is (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate
PubChem CID22075359
Molecular FormulaC12H7F2NO4S
Molecular Weight299.25 g/mol
Exact Mass299.01
IUPAC Name(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate
SMILESO=C(O)Oc1cn2c3c(c(F)c(F)cc3c1=O)SCC2
InChIInChI=1S/C12H7F2NO4S/c13-6-3-5-9-11(8(6)14)20-2-1-15(9)4-7(10(5)16)19-12(17)18/h3-4H,1-2H2,(H,17,18)
InChIKeyCOMLJSHWSKRSGM-UHFFFAOYSA-N
XLogP2.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate with MolForge

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Related Compounds

[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
ethyl 6-chloro-7-fluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 19755523
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
CID 46190776
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67871433
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
(6,7-difluoro-10-oxo-3-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate
CID 67864779
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate?
The IUPAC name of (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate (CID 22075359) is (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate.
What is the SMILES notation for (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate?
The canonical SMILES for (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate is O=C(O)Oc1cn2c3c(c(F)c(F)cc3c1=O)SCC2.
What is the InChIKey of (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate?
The InChIKey is COMLJSHWSKRSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO4S/c13-6-3-5-9-11(8(6)14)20-2-1-15(9)4-7(10(5)16)19-12(17)18/h3-4H,1-2H2,(H,17,18).
What are the key properties of (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate?
(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate has a molecular weight of 299.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate is sourced from PubChem (CID 22075359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).