12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid

C13H6FNO3S — CID 139771395

IUPAC12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid
SMILESO=C(O)c1c(=O)c2cc(F)ccc2n2c3c(sc12)C3
InChIInChI=1S/C13H6FNO3S/c14-5-1-2-7-6(3-5)11(16)10(13(17)18)12-15(7)8-4-9(8)19-12/h1-3H,4H2,(H,17,18)
InChIKeyQUODSVDGLVPMDF-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.26
Rot. Bonds1

About 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid

12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid (PubChem CID 139771395) has the molecular formula C13H6FNO3S and a molecular weight of 275.26 g/mol. Its IUPAC name is 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid.

Molecular Properties

Compound Name12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid
PubChem CID139771395
Molecular FormulaC13H6FNO3S
Molecular Weight275.26 g/mol
Exact Mass275.01
IUPAC Name12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid
SMILESO=C(O)c1c(=O)c2cc(F)ccc2n2c3c(sc12)C3
InChIInChI=1S/C13H6FNO3S/c14-5-1-2-7-6(3-5)11(16)10(13(17)18)12-15(7)8-4-9(8)19-12/h1-3H,4H2,(H,17,18)
InChIKeyQUODSVDGLVPMDF-UHFFFAOYSA-N
XLogP2.26
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid with MolForge

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Related Compounds

2-chloro-6-fluoro-1-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 151755048
6-fluoro-1-(4-methylphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
CID 19783730
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-methylidene-4-oxo-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67799847
2,5-difluoro-1-benzothiophene-3-carboxylic acid
CID 131191531
1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248137
6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
CID 19783731
6-fluoro-1-hydroxy-2-oxoquinoline-4-carboxylic acid
CID 70686270
3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
CID 86574873
7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid
CID 71154433
7-[(3S)-3-aminopyrrolidin-1-yl]-6,8-difluoro-1-methylidene-4-oxo-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67800020
2-chloro-5-fluoro-1-propylindole-3-carboxylic acid
CID 82268779
2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid
CID 82268787

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid?
The IUPAC name of 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid (CID 139771395) is 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid.
What is the SMILES notation for 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid?
The canonical SMILES for 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid is O=C(O)c1c(=O)c2cc(F)ccc2n2c3c(sc12)C3.
What is the InChIKey of 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid?
The InChIKey is QUODSVDGLVPMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6FNO3S/c14-5-1-2-7-6(3-5)11(16)10(13(17)18)12-15(7)8-4-9(8)19-12/h1-3H,4H2,(H,17,18).
What are the key properties of 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid?
12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid is sourced from PubChem (CID 139771395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).