5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole

C19H17N3O3 — CID 98359796

IUPAC5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
SMILESc1ccc(Oc2ccc(-c3noc([C@@H]4C[C@@H]5CC[C@@H]4O5)n3)cn2)cc1
InChIInChI=1S/C19H17N3O3/c1-2-4-13(5-3-1)24-17-9-6-12(11-20-17)18-21-19(25-22-18)15-10-14-7-8-16(15)23-14/h1-6,9,11,14-16H,7-8,10H2/t14-,15+,16-/m0/s1
InChIKeyFLVYFCSUGJEARN-XHSDSOJGSA-N
MW335.36 g/mol
LogP3.96
Rot. Bonds4

About 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole

5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 98359796) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID98359796
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
SMILESc1ccc(Oc2ccc(-c3noc([C@@H]4C[C@@H]5CC[C@@H]4O5)n3)cn2)cc1
InChIInChI=1S/C19H17N3O3/c1-2-4-13(5-3-1)24-17-9-6-12(11-20-17)18-21-19(25-22-18)15-10-14-7-8-16(15)23-14/h1-6,9,11,14-16H,7-8,10H2/t14-,15+,16-/m0/s1
InChIKeyFLVYFCSUGJEARN-XHSDSOJGSA-N
XLogP3.96
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98359794
1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 166290555
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
3-(6-methoxy-3-pyridinyl)-5-[(2R,3R)-2-phenyloxan-3-yl]-1,2,4-oxadiazole
CID 129402676
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 129377806
5-(2-methylcyclopropyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
CID 139000879
2-(6-phenoxy-3-pyridinyl)-1H-indole
CID 150235769
3-(6-phenoxy-3-pyridinyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 166219191
3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 167983506
5-[(2R)-azetidin-2-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 120841006
5-(5-azaspiro[2.4]heptan-2-yl)-3-[6-(4-fluorophenoxy)-3-pyridinyl]-1,2,4-oxadiazole;hydrochloride
CID 120840549
1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
CID 166378743

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole (CID 98359796) is 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole is c1ccc(Oc2ccc(-c3noc([C@@H]4C[C@@H]5CC[C@@H]4O5)n3)cn2)cc1.
What is the InChIKey of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is FLVYFCSUGJEARN-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-2-4-13(5-3-1)24-17-9-6-12(11-20-17)18-21-19(25-22-18)15-10-14-7-8-16(15)23-14/h1-6,9,11,14-16H,7-8,10H2/t14-,15+,16-/m0/s1.
What are the key properties of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole?
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 335.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 98359796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).