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

C24H26FNO3 — CID 58283725

IUPAC3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2O
InChIInChI=1S/C24H26FNO3/c1-14-4-9-19(16-5-7-17(25)8-6-16)15(2)20(14)21-22(27)24(26-23(21)28)12-10-18(29-3)11-13-24/h4-9,18,27H,10-13H2,1-3H3,(H,26,28)
InChIKeyNPAOPYZFLBZZJB-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.84
Rot. Bonds3

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

3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58283725) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58283725
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2O
InChIInChI=1S/C24H26FNO3/c1-14-4-9-19(16-5-7-17(25)8-6-16)15(2)20(14)21-22(27)24(26-23(21)28)12-10-18(29-3)11-13-24/h4-9,18,27H,10-13H2,1-3H3,(H,26,28)
InChIKeyNPAOPYZFLBZZJB-UHFFFAOYSA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 58283725) is 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is COC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2O.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is NPAOPYZFLBZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-14-4-9-19(16-5-7-17(25)8-6-16)15(2)20(14)21-22(27)24(26-23(21)28)12-10-18(29-3)11-13-24/h4-9,18,27H,10-13H2,1-3H3,(H,26,28).
What are the key properties of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 395.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58283725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).