2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C17H18FN3O — CID 56839765

IUPAC2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESCOc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1
InChIInChI=1S/C17H18FN3O/c1-22-16-7-10(4-5-19-16)14-6-11(9-20-17(14)18)13-8-12-2-3-15(13)21-12/h4-7,9,12-13,15,21H,2-3,8H2,1H3
InChIKeyDVKGEUMVNRWJTP-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.90
Rot. Bonds3

About 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 56839765) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID56839765
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESCOc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1
InChIInChI=1S/C17H18FN3O/c1-22-16-7-10(4-5-19-16)14-6-11(9-20-17(14)18)13-8-12-2-3-15(13)21-12/h4-7,9,12-13,15,21H,2-3,8H2,1H3
InChIKeyDVKGEUMVNRWJTP-UHFFFAOYSA-N
XLogP2.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 56839765) is 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is COc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1.
What is the InChIKey of 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is DVKGEUMVNRWJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-22-16-7-10(4-5-19-16)14-6-11(9-20-17(14)18)13-8-12-2-3-15(13)21-12/h4-7,9,12-13,15,21H,2-3,8H2,1H3.
What are the key properties of 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 299.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 56839765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).