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

C10H5FN2O2S — CID 82530498

IUPAC11-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(nc3ccc(F)cn32)s1
InChIInChI=1S/C10H5FN2O2S/c11-5-1-2-8-12-9-6(13(8)4-5)3-7(16-9)10(14)15/h1-4H,(H,14,15)
InChIKeyFFORUWHVYWLBLE-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.39
Rot. Bonds1

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

11-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (PubChem CID 82530498) has the molecular formula C10H5FN2O2S and a molecular weight of 236.23 g/mol. Its IUPAC name is 11-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 Name11-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
PubChem CID82530498
Molecular FormulaC10H5FN2O2S
Molecular Weight236.23 g/mol
Exact Mass236.01
IUPAC Name11-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(nc3ccc(F)cn32)s1
InChIInChI=1S/C10H5FN2O2S/c11-5-1-2-8-12-9-6(13(8)4-5)3-7(16-9)10(14)15/h1-4H,(H,14,15)
InChIKeyFFORUWHVYWLBLE-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 11-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 11-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (CID 82530498) is 11-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 11-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 11-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(nc3ccc(F)cn32)s1.
What is the InChIKey of 11-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 FFORUWHVYWLBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O2S/c11-5-1-2-8-12-9-6(13(8)4-5)3-7(16-9)10(14)15/h1-4H,(H,14,15).
What are the key properties of 11-fluoro-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
11-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 11-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 82530498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).