6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one

C14H9FN2OS — CID 102203870

IUPAC6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one
SMILESO=c1c2ccc(F)cc2nc2n1CCc1sccc1-2
InChIInChI=1S/C14H9FN2OS/c15-8-1-2-9-11(7-8)16-13-10-4-6-19-12(10)3-5-17(13)14(9)18/h1-2,4,6-7H,3,5H2
InChIKeyWTOXHFGKMSLJFS-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.82
Rot. Bonds

About 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one

6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one (PubChem CID 102203870) has the molecular formula C14H9FN2OS and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one.

Molecular Properties

Compound Name6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one
PubChem CID102203870
Molecular FormulaC14H9FN2OS
Molecular Weight272.30 g/mol
Exact Mass272.04
IUPAC Name6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one
SMILESO=c1c2ccc(F)cc2nc2n1CCc1sccc1-2
InChIInChI=1S/C14H9FN2OS/c15-8-1-2-9-11(7-8)16-13-10-4-6-19-12(10)3-5-17(13)14(9)18/h1-2,4,6-7H,3,5H2
InChIKeyWTOXHFGKMSLJFS-UHFFFAOYSA-N
XLogP2.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one?
The IUPAC name of 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one (CID 102203870) is 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one.
What is the SMILES notation for 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one?
The canonical SMILES for 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one is O=c1c2ccc(F)cc2nc2n1CCc1sccc1-2.
What is the InChIKey of 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one?
The InChIKey is WTOXHFGKMSLJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2OS/c15-8-1-2-9-11(7-8)16-13-10-4-6-19-12(10)3-5-17(13)14(9)18/h1-2,4,6-7H,3,5H2.
What are the key properties of 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one?
6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one has a molecular weight of 272.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-14-thia-1,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12-hexaen-2-one is sourced from PubChem (CID 102203870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).