4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide

C18H16FN3OS — CID 947221

IUPAC4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
SMILESO=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3OS/c19-12-8-6-11(7-9-12)17(23)22-16-15-13-4-2-1-3-5-14(13)24-18(15)21-10-20-16/h6-10H,1-5H2,(H,20,21,22,23)
InChIKeyCBZBMUDELIVGRR-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.35
Rot. Bonds2

About 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide

4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide (PubChem CID 947221) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
PubChem CID947221
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
SMILESO=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3OS/c19-12-8-6-11(7-9-12)17(23)22-16-15-13-4-2-1-3-5-14(13)24-18(15)21-10-20-16/h6-10H,1-5H2,(H,20,21,22,23)
InChIKeyCBZBMUDELIVGRR-UHFFFAOYSA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The IUPAC name of 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide (CID 947221) is 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide is O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The InChIKey is CBZBMUDELIVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c19-12-8-6-11(7-9-12)17(23)22-16-15-13-4-2-1-3-5-14(13)24-18(15)21-10-20-16/h6-10H,1-5H2,(H,20,21,22,23).
What are the key properties of 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide has a molecular weight of 341.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide is sourced from PubChem (CID 947221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).