9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene

C20H11FN2S2 — CID 11417146

IUPAC9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
SMILESFc1ccc2c(c1)-c1nc(-c3ccncc3)sc1-c1ccccc1S2
InChIInChI=1S/C20H11FN2S2/c21-13-5-6-17-15(11-13)18-19(14-3-1-2-4-16(14)24-17)25-20(23-18)12-7-9-22-10-8-12/h1-11H
InChIKeyBEODICJTFAFXTO-UHFFFAOYSA-N
MW362.45 g/mol
LogP6.14
Rot. Bonds1

About 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene

9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene (PubChem CID 11417146) has the molecular formula C20H11FN2S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
PubChem CID11417146
Molecular FormulaC20H11FN2S2
Molecular Weight362.45 g/mol
Exact Mass362.03
IUPAC Name9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
SMILESFc1ccc2c(c1)-c1nc(-c3ccncc3)sc1-c1ccccc1S2
InChIInChI=1S/C20H11FN2S2/c21-13-5-6-17-15(11-13)18-19(14-3-1-2-4-16(14)24-17)25-20(23-18)12-7-9-22-10-8-12/h1-11H
InChIKeyBEODICJTFAFXTO-UHFFFAOYSA-N
XLogP6.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The IUPAC name of 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene (CID 11417146) is 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene is Fc1ccc2c(c1)-c1nc(-c3ccncc3)sc1-c1ccccc1S2.
What is the InChIKey of 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The InChIKey is BEODICJTFAFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2S2/c21-13-5-6-17-15(11-13)18-19(14-3-1-2-4-16(14)24-17)25-20(23-18)12-7-9-22-10-8-12/h1-11H.
What are the key properties of 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene has a molecular weight of 362.45 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene is sourced from PubChem (CID 11417146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).