13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H13FN4O3 — CID 91632588

IUPAC13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H13FN4O3/c18-10-3-4-14-20-13-5-7-21(9-12(13)17(25)22(14)8-10)16(24)11-2-1-6-19-15(11)23/h1-4,6,8H,5,7,9H2,(H,19,23)
InChIKeyBXIJQALBNSMPNP-UHFFFAOYSA-N
MW340.31 g/mol
LogP0.72
Rot. Bonds1

About 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632588) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-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-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632588
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H13FN4O3/c18-10-3-4-14-20-13-5-7-21(9-12(13)17(25)22(14)8-10)16(24)11-2-1-6-19-15(11)23/h1-4,6,8H,5,7,9H2,(H,19,23)
InChIKeyBXIJQALBNSMPNP-UHFFFAOYSA-N
XLogP0.72
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-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-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632588) is 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-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-oxo-1H-pyridine-3-carbonyl)-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-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccc[nH]c1=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is BXIJQALBNSMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c18-10-3-4-14-20-13-5-7-21(9-12(13)17(25)22(14)8-10)16(24)11-2-1-6-19-15(11)23/h1-4,6,8H,5,7,9H2,(H,19,23).
What are the key properties of 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 340.31 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-(2-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).