3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one

C22H19FN4O4 — CID 166213602

IUPAC3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one
SMILESCOc1ccc(C(=O)CCc2nc(-c3cccc(-n4c(C)c[nH]c4=O)c3)no2)cc1F
InChIInChI=1S/C22H19FN4O4/c1-13-12-24-22(29)27(13)16-5-3-4-15(10-16)21-25-20(31-26-21)9-7-18(28)14-6-8-19(30-2)17(23)11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,24,29)
InChIKeyIGFRACIVAKGYGP-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.49
Rot. Bonds7

About 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one

3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one (PubChem CID 166213602) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one
PubChem CID166213602
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one
SMILESCOc1ccc(C(=O)CCc2nc(-c3cccc(-n4c(C)c[nH]c4=O)c3)no2)cc1F
InChIInChI=1S/C22H19FN4O4/c1-13-12-24-22(29)27(13)16-5-3-4-15(10-16)21-25-20(31-26-21)9-7-18(28)14-6-8-19(30-2)17(23)11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,24,29)
InChIKeyIGFRACIVAKGYGP-UHFFFAOYSA-N
XLogP3.49
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491
1-(3,4-difluorophenyl)-3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71972195
1-(3-fluoro-4-methoxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 91755550
5-[3-[5-[3-(4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione
CID 166213750
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
3-[4-(3-aminopropanoyl)phenyl]-4-methyl-1H-imidazol-2-one
CID 117365079
N-(2,5-dimethoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758426
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 71821709
(3R)-3-ethyl-4-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-2-one
CID 92613300
N-(5-chloro-2-methoxyphenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760642
3-(2,3-dichlorophenyl)-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 53417192
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46485160

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
The IUPAC name of 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one (CID 166213602) is 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
The canonical SMILES for 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one is COc1ccc(C(=O)CCc2nc(-c3cccc(-n4c(C)c[nH]c4=O)c3)no2)cc1F.
What is the InChIKey of 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
The InChIKey is IGFRACIVAKGYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-13-12-24-22(29)27(13)16-5-3-4-15(10-16)21-25-20(31-26-21)9-7-18(28)14-6-8-19(30-2)17(23)11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,24,29).
What are the key properties of 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one has a molecular weight of 422.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[3-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one is sourced from PubChem (CID 166213602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).