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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Related Compounds

(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 11197491
(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10901613
2-[6-fluoro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45266019
4-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]aniline
CID 11336173
3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
CID 45378953
2-[5-(3-bromophenyl)-6-chloro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 75113145
2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 75113144
(1R,2R,4S)-2-(5,6-difluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11830689
2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 71462289
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 854023
(1R,2S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10081807
(1R,2R,4R)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 23955938

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).