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

C19H24BrFN2O5 — CID 58428158

IUPAC3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCCON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C19H24BrFN2O5/c1-12-10-15(21)14(20)11-13(12)16-17(24)19(4-6-22(27-3)7-5-19)23(18(16)25)28-9-8-26-2/h10-11,24H,4-9H2,1-3H3
InChIKeyAGEIEODMNJHVHI-UHFFFAOYSA-N
MW459.31 g/mol
LogP2.98
Rot. Bonds6

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

3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58428158) has the molecular formula C19H24BrFN2O5 and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58428158
Molecular FormulaC19H24BrFN2O5
Molecular Weight459.31 g/mol
Exact Mass458.09
IUPAC Name3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCCON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C19H24BrFN2O5/c1-12-10-15(21)14(20)11-13(12)16-17(24)19(4-6-22(27-3)7-5-19)23(18(16)25)28-9-8-26-2/h10-11,24H,4-9H2,1-3H3
InChIKeyAGEIEODMNJHVHI-UHFFFAOYSA-N
XLogP2.98
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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
3-(5-Bromo-3-fluoro-2-methyl-phenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58083204
[3-(5-Bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427957
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428000
Methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
CID 58428030
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428063
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428149
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428182
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428192
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428197
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58537930
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58537936

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58428158) is 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is COCCON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(OC)CC2.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is AGEIEODMNJHVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN2O5/c1-12-10-15(21)14(20)11-13(12)16-17(24)19(4-6-22(27-3)7-5-19)23(18(16)25)28-9-8-26-2/h10-11,24H,4-9H2,1-3H3.
What are the key properties of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 459.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58428158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).