(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C17H17FN2 — CID 10901613

IUPAC(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESFc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIInChI=1S/C17H17FN2/c18-17-15(11-4-2-1-3-5-11)8-12(10-19-17)14-9-13-6-7-16(14)20-13/h1-5,8,10,13-14,16,20H,6-7,9H2/t13-,14+,16+/m0/s1
InChIKeyVJEHPMOIYSUGSJ-SQWLQELKSA-N
MW268.33 g/mol
LogP3.50
Rot. Bonds2

About (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 10901613) has the molecular formula C17H17FN2 and a molecular weight of 268.33 g/mol. Its IUPAC name is (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID10901613
Molecular FormulaC17H17FN2
Molecular Weight268.33 g/mol
Exact Mass268.14
IUPAC Name(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESFc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIInChI=1S/C17H17FN2/c18-17-15(11-4-2-1-3-5-11)8-12(10-19-17)14-9-13-6-7-16(14)20-13/h1-5,8,10,13-14,16,20H,6-7,9H2/t13-,14+,16+/m0/s1
InChIKeyVJEHPMOIYSUGSJ-SQWLQELKSA-N
XLogP3.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.50
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
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
2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45263788
2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 71462289
(1R,2R,4S)-2-(5,6-difluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11830689
2-(5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45266048
2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 75113144
(1R,2R,4R)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 23955938
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
(2S)-2-phenyl-7-azabicyclo[2.2.1]heptane
CID 10197910

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 10901613) is (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is Fc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1.
What is the InChIKey of (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is VJEHPMOIYSUGSJ-SQWLQELKSA-N. The full InChI is InChI=1S/C17H17FN2/c18-17-15(11-4-2-1-3-5-11)8-12(10-19-17)14-9-13-6-7-16(14)20-13/h1-5,8,10,13-14,16,20H,6-7,9H2/t13-,14+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 268.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 10901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).