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

C23H25FN2O3 — CID 58436513

IUPAC3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2O
InChIInChI=1S/C23H25FN2O3/c1-14-4-9-18(16-5-7-17(24)8-6-16)15(2)19(14)20-21(27)23(25-22(20)28)10-12-26(29-3)13-11-23/h4-9,27H,10-13H2,1-3H3,(H,25,28)
InChIKeyDKANKDCWYJIBAA-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.90
Rot. Bonds3

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

3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58436513) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58436513
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2O
InChIInChI=1S/C23H25FN2O3/c1-14-4-9-18(16-5-7-17(24)8-6-16)15(2)19(14)20-21(27)23(25-22(20)28)10-12-26(29-3)13-11-23/h4-9,27H,10-13H2,1-3H3,(H,25,28)
InChIKeyDKANKDCWYJIBAA-UHFFFAOYSA-N
XLogP3.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58436513) is 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1CCC2(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-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DKANKDCWYJIBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-4-9-18(16-5-7-17(24)8-6-16)15(2)19(14)20-21(27)23(25-22(20)28)10-12-26(29-3)13-11-23/h4-9,27H,10-13H2,1-3H3,(H,25,28).
What are the key properties of 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 396.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58436513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).