4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one

C16H14FN3O2S — CID 58641598

IUPAC4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one
SMILESCCS(=O)C1Nc2c(c3cc[nH]c(=O)c3c3cc(F)ccc23)N1
InChIInChI=1S/C16H14FN3O2S/c1-2-23(22)16-19-13-9-4-3-8(17)7-11(9)12-10(14(13)20-16)5-6-18-15(12)21/h3-7,16,19-20H,2H2,1H3,(H,18,21)
InChIKeyNBQVYZZDPIZEDG-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.71
Rot. Bonds2

About 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one

4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one (PubChem CID 58641598) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one.

Molecular Properties

Compound Name4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one
PubChem CID58641598
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one
SMILESCCS(=O)C1Nc2c(c3cc[nH]c(=O)c3c3cc(F)ccc23)N1
InChIInChI=1S/C16H14FN3O2S/c1-2-23(22)16-19-13-9-4-3-8(17)7-11(9)12-10(14(13)20-16)5-6-18-15(12)21/h3-7,16,19-20H,2H2,1H3,(H,18,21)
InChIKeyNBQVYZZDPIZEDG-UHFFFAOYSA-N
XLogP2.71
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
The IUPAC name of 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one (CID 58641598) is 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one.
What is the SMILES notation for 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
The canonical SMILES for 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one is CCS(=O)C1Nc2c(c3cc[nH]c(=O)c3c3cc(F)ccc23)N1.
What is the InChIKey of 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
The InChIKey is NBQVYZZDPIZEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-2-23(22)16-19-13-9-4-3-8(17)7-11(9)12-10(14(13)20-16)5-6-18-15(12)21/h3-7,16,19-20H,2H2,1H3,(H,18,21).
What are the key properties of 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one has a molecular weight of 331.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfinyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one is sourced from PubChem (CID 58641598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).