1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one

C18H22FN3O2 — CID 7236978

IUPAC1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C18H22FN3O2/c1-2-3-4-7-16(23)22-12-5-6-15(22)18-20-17(21-24-18)13-8-10-14(19)11-9-13/h8-11,15H,2-7,12H2,1H3/t15-/m1/s1
InChIKeyKFJXEKSSFRAUOE-OAHLLOKOSA-N
MW331.39 g/mol
LogP4.12
Rot. Bonds6

About 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one

1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one (PubChem CID 7236978) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
PubChem CID7236978
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C18H22FN3O2/c1-2-3-4-7-16(23)22-12-5-6-15(22)18-20-17(21-24-18)13-8-10-14(19)11-9-13/h8-11,15H,2-7,12H2,1H3/t15-/m1/s1
InChIKeyKFJXEKSSFRAUOE-OAHLLOKOSA-N
XLogP4.12
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 4310348
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7327576
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91888653
(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7415224
3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 4559091
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
2-(2-chlorophenyl)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906361
cyclohexyl-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813131
(4-fluorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4258624
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
(2-ethoxyphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91888643

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one (CID 7236978) is 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one?
The InChIKey is KFJXEKSSFRAUOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-3-4-7-16(23)22-12-5-6-15(22)18-20-17(21-24-18)13-8-10-14(19)11-9-13/h8-11,15H,2-7,12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one?
1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one has a molecular weight of 331.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 7236978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).