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
SMILESC1CC2C(CC1N2)C3=CC(=C(N=C3)F)C4=CC(=CC=C4)Cl.Cl
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
MW339.20 g/mol
LogP—
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 339.20 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 Weight339.20 g/mol
Exact Mass338.08
IUPAC Name2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESC1CC2C(CC1N2)C3=CC(=C(N=C3)F)C4=CC(=CC=C4)Cl.Cl
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
XLogP—
TPSA24.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity380

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(3-Chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 C1CC2C(CC1N2)C3=CC(=C(N=C3)F)C4=CC(=CC=C4)Cl.Cl.
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 339.20 g/mol, XLogP of not available, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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).