[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C20H24ClFN2O6 — CID 58427972

IUPAC[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(F)ccc(C)c2Cl)C(=O)N(OC)C12CCN(OC)CC2
InChIInChI=1S/C20H24ClFN2O6/c1-5-29-19(26)30-17-15(14-13(22)7-6-12(2)16(14)21)18(25)24(28-4)20(17)8-10-23(27-3)11-9-20/h6-7H,5,8-11H2,1-4H3
InChIKeyZZHWOORKSUDNGZ-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.47
Rot. Bonds5

About [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58427972) has the molecular formula C20H24ClFN2O6 and a molecular weight of 442.87 g/mol. Its IUPAC name is [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58427972
Molecular FormulaC20H24ClFN2O6
Molecular Weight442.87 g/mol
Exact Mass442.13
IUPAC Name[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(F)ccc(C)c2Cl)C(=O)N(OC)C12CCN(OC)CC2
InChIInChI=1S/C20H24ClFN2O6/c1-5-29-19(26)30-17-15(14-13(22)7-6-12(2)16(14)21)18(25)24(28-4)20(17)8-10-23(27-3)11-9-20/h6-7H,5,8-11H2,1-4H3
InChIKeyZZHWOORKSUDNGZ-UHFFFAOYSA-N
XLogP3.47
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58427972) is [3-(2-chloro-6-fluoro-3-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-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(F)ccc(C)c2Cl)C(=O)N(OC)C12CCN(OC)CC2.
What is the InChIKey of [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is ZZHWOORKSUDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O6/c1-5-29-19(26)30-17-15(14-13(22)7-6-12(2)16(14)21)18(25)24(28-4)20(17)8-10-23(27-3)11-9-20/h6-7H,5,8-11H2,1-4H3.
What are the key properties of [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 442.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58427972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).