13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C16H14FN5O2 — CID 91632562

IUPAC13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(Cn1cccn1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C16H14FN5O2/c17-11-2-3-14-19-13-4-7-20(9-12(13)16(24)22(14)8-11)15(23)10-21-6-1-5-18-21/h1-3,5-6,8H,4,7,9-10H2
InChIKeyFVSOTXJUICCMJD-UHFFFAOYSA-N
MW327.32 g/mol
LogP0.62
Rot. Bonds2

About 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632562) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632562
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(Cn1cccn1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C16H14FN5O2/c17-11-2-3-14-19-13-4-7-20(9-12(13)16(24)22(14)8-11)15(23)10-21-6-1-5-18-21/h1-3,5-6,8H,4,7,9-10H2
InChIKeyFVSOTXJUICCMJD-UHFFFAOYSA-N
XLogP0.62
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632562) is 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(Cn1cccn1)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is FVSOTXJUICCMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-11-2-3-14-19-13-4-7-20(9-12(13)16(24)22(14)8-11)15(23)10-21-6-1-5-18-21/h1-3,5-6,8H,4,7,9-10H2.
What are the key properties of 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 327.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).