3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

C17H19BrFNO3 — CID 71254018

IUPAC3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(Br)cc(F)c1C)=C2O
InChIInChI=1S/C17H19BrFNO3/c1-9-12(7-10(18)8-13(9)19)14-15(21)17(20-16(14)22)5-3-11(23-2)4-6-17/h7-8,11,21H,3-6H2,1-2H3,(H,20,22)
InChIKeyFLKYBZCCXYGDGZ-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.62
Rot. Bonds2

About 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 71254018) has the molecular formula C17H19BrFNO3 and a molecular weight of 384.25 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID71254018
Molecular FormulaC17H19BrFNO3
Molecular Weight384.25 g/mol
Exact Mass383.05
IUPAC Name3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(Br)cc(F)c1C)=C2O
InChIInChI=1S/C17H19BrFNO3/c1-9-12(7-10(18)8-13(9)19)14-15(21)17(20-16(14)22)5-3-11(23-2)4-6-17/h7-8,11,21H,3-6H2,1-2H3,(H,20,22)
InChIKeyFLKYBZCCXYGDGZ-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 71254018) is 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is COC1CCC2(CC1)NC(=O)C(c1cc(Br)cc(F)c1C)=C2O.
What is the InChIKey of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is FLKYBZCCXYGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO3/c1-9-12(7-10(18)8-13(9)19)14-15(21)17(20-16(14)22)5-3-11(23-2)4-6-17/h7-8,11,21H,3-6H2,1-2H3,(H,20,22).
What are the key properties of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 384.25 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71254018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).