7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C16H19FN2S — CID 130360247

IUPAC7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(CCC2c3sccc3-c3cncn32)CCCCC1
InChIInChI=1S/C16H19FN2S/c17-16(6-2-1-3-7-16)8-4-13-15-12(5-9-20-15)14-10-18-11-19(13)14/h5,9-11,13H,1-4,6-8H2
InChIKeyAQNGWMVFAXPUTC-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.97
Rot. Bonds3

About 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360247) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360247
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(CCC2c3sccc3-c3cncn32)CCCCC1
InChIInChI=1S/C16H19FN2S/c17-16(6-2-1-3-7-16)8-4-13-15-12(5-9-20-15)14-10-18-11-19(13)14/h5,9-11,13H,1-4,6-8H2
InChIKeyAQNGWMVFAXPUTC-UHFFFAOYSA-N
XLogP4.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360247) is 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is FC1(CCC2c3sccc3-c3cncn32)CCCCC1.
What is the InChIKey of 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is AQNGWMVFAXPUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c17-16(6-2-1-3-7-16)8-4-13-15-12(5-9-20-15)14-10-18-11-19(13)14/h5,9-11,13H,1-4,6-8H2.
What are the key properties of 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 290.41 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).