6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one

C17H12F4N2O4S — CID 91261546

IUPAC6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESO=C1C(O)CC2c3cccc(F)c3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F4N2O4S/c18-10-3-1-2-9-11-6-12(24)16(25)15(14(9)10)23(11)28(26,27)8-4-5-13(22-7-8)17(19,20)21/h1-5,7,11-12,15,24H,6H2
InChIKeyWPQRDSNQNKZRDM-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.36
Rot. Bonds2

About 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one

6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (PubChem CID 91261546) has the molecular formula C17H12F4N2O4S and a molecular weight of 416.35 g/mol. Its IUPAC name is 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
PubChem CID91261546
Molecular FormulaC17H12F4N2O4S
Molecular Weight416.35 g/mol
Exact Mass416.05
IUPAC Name6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESO=C1C(O)CC2c3cccc(F)c3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F4N2O4S/c18-10-3-1-2-9-11-6-12(24)16(25)15(14(9)10)23(11)28(26,27)8-4-5-13(22-7-8)17(19,20)21/h1-5,7,11-12,15,24H,6H2
InChIKeyWPQRDSNQNKZRDM-UHFFFAOYSA-N
XLogP2.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The IUPAC name of 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (CID 91261546) is 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The canonical SMILES for 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is O=C1C(O)CC2c3cccc(F)c3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The InChIKey is WPQRDSNQNKZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O4S/c18-10-3-1-2-9-11-6-12(24)16(25)15(14(9)10)23(11)28(26,27)8-4-5-13(22-7-8)17(19,20)21/h1-5,7,11-12,15,24H,6H2.
What are the key properties of 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one has a molecular weight of 416.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 91261546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).