[(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone

C20H17FN4O2 — CID 92570388

IUPAC[(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H17FN4O2/c21-15-6-3-12(4-7-15)18-23-19(27-24-18)17-13-5-8-16(10-13)25(17)20(26)14-2-1-9-22-11-14/h1-4,6-7,9,11,13,16-17H,5,8,10H2/t13-,16+,17-/m0/s1
InChIKeyXFXROTHJAKTXME-XKQJLSEDSA-N
MW364.38 g/mol
LogP3.64
Rot. Bonds3

About [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone

[(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone (PubChem CID 92570388) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
PubChem CID92570388
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name[(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H17FN4O2/c21-15-6-3-12(4-7-15)18-23-19(27-24-18)17-13-5-8-16(10-13)25(17)20(26)14-2-1-9-22-11-14/h1-4,6-7,9,11,13,16-17H,5,8,10H2/t13-,16+,17-/m0/s1
InChIKeyXFXROTHJAKTXME-XKQJLSEDSA-N
XLogP3.64
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-3-ylmethanone
CID 16674981
(5-methylpyrazin-2-yl)-[(1R,3S,4S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 92562937
azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337170
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 91946483
pyridin-3-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178011
(4-fluorophenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185870
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
2-(4-fluorophenoxy)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 171148685
2-(4-fluorophenyl)-1-[(2S)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 92570901
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53032681
[(1R,2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 100659445
N-(3-fluoro-2-methylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 171148673

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone (CID 92570388) is [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone?
The InChIKey is XFXROTHJAKTXME-XKQJLSEDSA-N. The full InChI is InChI=1S/C20H17FN4O2/c21-15-6-3-12(4-7-15)18-23-19(27-24-18)17-13-5-8-16(10-13)25(17)20(26)14-2-1-9-22-11-14/h1-4,6-7,9,11,13,16-17H,5,8,10H2/t13-,16+,17-/m0/s1.
What are the key properties of [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone?
[(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone has a molecular weight of 364.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 92570388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).