8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene

C14H6FN3S2 — CID 171987112

IUPAC8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene
SMILESFc1cccc2c3c4ccsc4sc3c3nncn3c12
InChIInChI=1S/C14H6FN3S2/c15-9-3-1-2-7-10-8-4-5-19-14(8)20-12(10)13-17-16-6-18(13)11(7)9/h1-6H
InChIKeyQXPZVGSOWPYYPG-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.45
Rot. Bonds

About 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene

8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene (PubChem CID 171987112) has the molecular formula C14H6FN3S2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene.

Molecular Properties

Compound Name8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene
PubChem CID171987112
Molecular FormulaC14H6FN3S2
Molecular Weight299.36 g/mol
Exact Mass299.00
IUPAC Name8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene
SMILESFc1cccc2c3c4ccsc4sc3c3nncn3c12
InChIInChI=1S/C14H6FN3S2/c15-9-3-1-2-7-10-8-4-5-19-14(8)20-12(10)13-17-16-6-18(13)11(7)9/h1-6H
InChIKeyQXPZVGSOWPYYPG-UHFFFAOYSA-N
XLogP4.45
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene?
The IUPAC name of 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene (CID 171987112) is 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene.
What is the SMILES notation for 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene?
The canonical SMILES for 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene is Fc1cccc2c3c4ccsc4sc3c3nncn3c12.
What is the InChIKey of 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene?
The InChIKey is QXPZVGSOWPYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6FN3S2/c15-9-3-1-2-7-10-8-4-5-19-14(8)20-12(10)13-17-16-6-18(13)11(7)9/h1-6H.
What are the key properties of 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene?
8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene has a molecular weight of 299.36 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7(12),8,10,14(18),15-octaene is sourced from PubChem (CID 171987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).