2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

C17H17Cl2FN2 — CID 45263788

IUPAC2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1
InChIInChI=1S/C17H16ClFN2.ClH/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8H2;1H
InChIKeyZTIOPWUKJWBSIQ-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.57
Rot. Bonds2

About 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 45263788) has the molecular formula C17H17Cl2FN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID45263788
Molecular FormulaC17H17Cl2FN2
Molecular Weight339.24 g/mol
Exact Mass338.08
IUPAC Name2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1
InChIInChI=1S/C17H16ClFN2.ClH/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8H2;1H
InChIKeyZTIOPWUKJWBSIQ-UHFFFAOYSA-N
XLogP4.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (CID 45263788) is 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is ZTIOPWUKJWBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2.ClH/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8H2;1H.
What are the key properties of 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 339.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 45263788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).