1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one

C22H22FNO3 — CID 138491908

IUPAC1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(F)cc2)c(C)c1N1C(=O)C=C(O)C12CCOCC2
InChIInChI=1S/C22H22FNO3/c1-14-3-8-18(16-4-6-17(23)7-5-16)15(2)21(14)24-20(26)13-19(25)22(24)9-11-27-12-10-22/h3-8,13,25H,9-12H2,1-2H3
InChIKeyWHDGMYGYCQIDKG-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.45
Rot. Bonds2

About 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one

1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 138491908) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID138491908
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(F)cc2)c(C)c1N1C(=O)C=C(O)C12CCOCC2
InChIInChI=1S/C22H22FNO3/c1-14-3-8-18(16-4-6-17(23)7-5-16)15(2)21(14)24-20(26)13-19(25)22(24)9-11-27-12-10-22/h3-8,13,25H,9-12H2,1-2H3
InChIKeyWHDGMYGYCQIDKG-UHFFFAOYSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one (CID 138491908) is 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(F)cc2)c(C)c1N1C(=O)C=C(O)C12CCOCC2.
What is the InChIKey of 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is WHDGMYGYCQIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-14-3-8-18(16-4-6-17(23)7-5-16)15(2)21(14)24-20(26)13-19(25)22(24)9-11-27-12-10-22/h3-8,13,25H,9-12H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 367.42 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138491908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).