azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone

C19H20FN3O2 — CID 171337170

IUPACazetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
SMILESO=C([C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(F)cc2)no1)N1CCC1
InChIInChI=1S/C19H20FN3O2/c20-14-6-4-11(5-7-14)17-21-18(25-22-17)15-12-2-3-13(10-12)16(15)19(24)23-8-1-9-23/h4-7,12-13,15-16H,1-3,8-10H2/t12-,13+,15+,16+/m1/s1
InChIKeyGDDWRPMMRJOUTO-VRKREXBASA-N
MW341.39 g/mol
LogP3.24
Rot. Bonds3

About azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone

azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 171337170) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID171337170
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Nameazetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
SMILESO=C([C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(F)cc2)no1)N1CCC1
InChIInChI=1S/C19H20FN3O2/c20-14-6-4-11(5-7-14)17-21-18(25-22-17)15-12-2-3-13(10-12)16(15)19(24)23-8-1-9-23/h4-7,12-13,15-16H,1-3,8-10H2/t12-,13+,15+,16+/m1/s1
InChIKeyGDDWRPMMRJOUTO-VRKREXBASA-N
XLogP3.24
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone with MolForge

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Related Compounds

(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171337173
[(1R,2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 100659445
(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337155
[(1S,2S,3S,4R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[2.2.1]heptanyl]-piperidin-1-ylmethanone
CID 171336942
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53003963
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 68924485
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95277119
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 166419273
cyclohexyl-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813131
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of 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) is azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone is O=C([C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(F)cc2)no1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is GDDWRPMMRJOUTO-VRKREXBASA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-14-6-4-11(5-7-14)17-21-18(25-22-17)15-12-2-3-13(10-12)16(15)19(24)23-8-1-9-23/h4-7,12-13,15-16H,1-3,8-10H2/t12-,13+,15+,16+/m1/s1.
What are the key properties of azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 341.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 171337170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).