11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C15H8F2N4 — CID 159892122

IUPAC11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[19F]c1cnc([19F])c(-c2ccc3c(n2)[nH]c2ccncc23)c1
InChIInChI=1S/C15H8F2N4/c16-8-5-10(14(17)19-6-8)12-2-1-9-11-7-18-4-3-13(11)21-15(9)20-12/h1-7H,(H,20,21)/i16+0,17+0
InChIKeyBSQWPILBECNNIW-CPRBYFLJSA-N
MW282.25 g/mol
LogP3.45
Rot. Bonds1

About 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159892122) has the molecular formula C15H8F2N4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159892122
Molecular FormulaC15H8F2N4
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[19F]c1cnc([19F])c(-c2ccc3c(n2)[nH]c2ccncc23)c1
InChIInChI=1S/C15H8F2N4/c16-8-5-10(14(17)19-6-8)12-2-1-9-11-7-18-4-3-13(11)21-15(9)20-12/h1-7H,(H,20,21)/i16+0,17+0
InChIKeyBSQWPILBECNNIW-CPRBYFLJSA-N
XLogP3.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159892122) is 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is [19F]c1cnc([19F])c(-c2ccc3c(n2)[nH]c2ccncc23)c1.
What is the InChIKey of 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BSQWPILBECNNIW-CPRBYFLJSA-N. The full InChI is InChI=1S/C15H8F2N4/c16-8-5-10(14(17)19-6-8)12-2-1-9-11-7-18-4-3-13(11)21-15(9)20-12/h1-7H,(H,20,21)/i16+0,17+0.
What are the key properties of 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 282.25 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,5-di(19F)fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159892122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).