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

C16H18BrFN2O3 — CID 58083204

IUPAC3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1cc(Br)cc(F)c1C)=C2O
InChIInChI=1S/C16H18BrFN2O3/c1-9-11(7-10(17)8-12(9)18)13-14(21)16(19-15(13)22)3-5-20(23-2)6-4-16/h7-8,21H,3-6H2,1-2H3,(H,19,22)
InChIKeyMZSBPPWMAHCIFW-UHFFFAOYSA-N
MW385.23 g/mol
LogP2.69
Rot. Bonds2

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

3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58083204) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58083204
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC Name3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1cc(Br)cc(F)c1C)=C2O
InChIInChI=1S/C16H18BrFN2O3/c1-9-11(7-10(17)8-12(9)18)13-14(21)16(19-15(13)22)3-5-20(23-2)6-4-16/h7-8,21H,3-6H2,1-2H3,(H,19,22)
InChIKeyMZSBPPWMAHCIFW-UHFFFAOYSA-N
XLogP2.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58083204) is 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1CCC2(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-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is MZSBPPWMAHCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-9-11(7-10(17)8-12(9)18)13-14(21)16(19-15(13)22)3-5-20(23-2)6-4-16/h7-8,21H,3-6H2,1-2H3,(H,19,22).
What are the key properties of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 385.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).