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

C20H24BrFN2O6 — CID 58427957

IUPAC[3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OC)C12CCN(OC)CC2
InChIInChI=1S/C20H24BrFN2O6/c1-5-29-19(26)30-17-16(13-11-14(21)15(22)10-12(13)2)18(25)24(28-4)20(17)6-8-23(27-3)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyZXTZTNNCJDYHSK-UHFFFAOYSA-N
MW487.32 g/mol
LogP3.58
Rot. Bonds5

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

[3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58427957) has the molecular formula C20H24BrFN2O6 and a molecular weight of 487.32 g/mol. Its IUPAC name is [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58427957
Molecular FormulaC20H24BrFN2O6
Molecular Weight487.32 g/mol
Exact Mass486.08
IUPAC Name[3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OC)C12CCN(OC)CC2
InChIInChI=1S/C20H24BrFN2O6/c1-5-29-19(26)30-17-16(13-11-14(21)15(22)10-12(13)2)18(25)24(28-4)20(17)6-8-23(27-3)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyZXTZTNNCJDYHSK-UHFFFAOYSA-N
XLogP3.58
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [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) is [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OC)C12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is ZXTZTNNCJDYHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN2O6/c1-5-29-19(26)30-17-16(13-11-14(21)15(22)10-12(13)2)18(25)24(28-4)20(17)6-8-23(27-3)9-7-20/h10-11H,5-9H2,1-4H3.
What are the key properties of [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 487.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58427957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).