9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

C10H5FN2O2S — CID 82529707

IUPAC9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3c(F)cccn32)s1
InChIInChI=1S/C10H5FN2O2S/c11-5-2-1-3-13-6-4-7(10(14)15)16-9(6)12-8(5)13/h1-4H,(H,14,15)
InChIKeyCTPRTUHCRMIZDC-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.39
Rot. Bonds1

About 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (PubChem CID 82529707) has the molecular formula C10H5FN2O2S and a molecular weight of 236.23 g/mol. Its IUPAC name is 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
PubChem CID82529707
Molecular FormulaC10H5FN2O2S
Molecular Weight236.23 g/mol
Exact Mass236.01
IUPAC Name9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3c(F)cccn32)s1
InChIInChI=1S/C10H5FN2O2S/c11-5-2-1-3-13-6-4-7(10(14)15)16-9(6)12-8(5)13/h1-4H,(H,14,15)
InChIKeyCTPRTUHCRMIZDC-UHFFFAOYSA-N
XLogP2.39
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The IUPAC name of 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (CID 82529707) is 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.
What is the SMILES notation for 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The canonical SMILES for 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is O=C(O)c1cc2c(nc3c(F)cccn32)s1.
What is the InChIKey of 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The InChIKey is CTPRTUHCRMIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O2S/c11-5-2-1-3-13-6-4-7(10(14)15)16-9(6)12-8(5)13/h1-4H,(H,14,15).
What are the key properties of 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is sourced from PubChem (CID 82529707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).