[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

C21H26BrFN2O4 — CID 58031249

IUPAC[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCON1CCC2(CC1)NC(=O)C(c1cc(Br)c(F)cc1C)=C2OC(=O)C(C)(C)C
InChIInChI=1S/C21H26BrFN2O4/c1-12-10-15(23)14(22)11-13(12)16-17(29-19(27)20(2,3)4)21(24-18(16)26)6-8-25(28-5)9-7-21/h10-11H,6-9H2,1-5H3,(H,24,26)
InChIKeyJOODAHPYLZRUCD-UHFFFAOYSA-N
MW469.35 g/mol
LogP3.72
Rot. Bonds3

About [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 58031249) has the molecular formula C21H26BrFN2O4 and a molecular weight of 469.35 g/mol. Its IUPAC name is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID58031249
Molecular FormulaC21H26BrFN2O4
Molecular Weight469.35 g/mol
Exact Mass468.11
IUPAC Name[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCON1CCC2(CC1)NC(=O)C(c1cc(Br)c(F)cc1C)=C2OC(=O)C(C)(C)C
InChIInChI=1S/C21H26BrFN2O4/c1-12-10-15(23)14(22)11-13(12)16-17(29-19(27)20(2,3)4)21(24-18(16)26)6-8-25(28-5)9-7-21/h10-11H,6-9H2,1-5H3,(H,24,26)
InChIKeyJOODAHPYLZRUCD-UHFFFAOYSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 58031249) is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is CON1CCC2(CC1)NC(=O)C(c1cc(Br)c(F)cc1C)=C2OC(=O)C(C)(C)C.
What is the InChIKey of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is JOODAHPYLZRUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O4/c1-12-10-15(23)14(22)11-13(12)16-17(29-19(27)20(2,3)4)21(24-18(16)26)6-8-25(28-5)9-7-21/h10-11H,6-9H2,1-5H3,(H,24,26).
What are the key properties of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 469.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58031249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).