6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C17H14FN3O — CID 20577045

IUPAC6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1
InChIInChI=1S/C17H14FN3O/c1-10-2-4-11(5-3-10)16-20-14-9-12(18)8-13-15(14)21(16)7-6-19-17(13)22/h2-5,8-9H,6-7H2,1H3,(H,19,22)
InChIKeyVQHLBTUEEZORAZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.89
Rot. Bonds1

About 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20577045) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20577045
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1
InChIInChI=1S/C17H14FN3O/c1-10-2-4-11(5-3-10)16-20-14-9-12(18)8-13-15(14)21(16)7-6-19-17(13)22/h2-5,8-9H,6-7H2,1H3,(H,19,22)
InChIKeyVQHLBTUEEZORAZ-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20577045) is 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1.
What is the InChIKey of 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is VQHLBTUEEZORAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-10-2-4-11(5-3-10)16-20-14-9-12(18)8-13-15(14)21(16)7-6-19-17(13)22/h2-5,8-9H,6-7H2,1H3,(H,19,22).
What are the key properties of 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 295.32 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20577045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).