3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate

C20H23ClFN2O5- — CID 58428018

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate
SMILESCON1CCC2(CC1)C([O-])=C(c1c(Cl)ccc(C)c1F)C(=O)N2OC1CCCO1
InChIInChI=1S/C20H24ClFN2O5/c1-12-5-6-13(21)15(17(12)22)16-18(25)20(7-9-23(27-2)10-8-20)24(19(16)26)29-14-4-3-11-28-14/h5-6,14,25H,3-4,7-11H2,1-2H3/p-1
InChIKeyOTFNGBDFXDVTJE-UHFFFAOYSA-M
MW425.86 g/mol
LogP2.17
Rot. Bonds4

About 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate

3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate (PubChem CID 58428018) has the molecular formula C20H23ClFN2O5- and a molecular weight of 425.86 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate
PubChem CID58428018
Molecular FormulaC20H23ClFN2O5-
Molecular Weight425.86 g/mol
Exact Mass425.13
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate
SMILESCON1CCC2(CC1)C([O-])=C(c1c(Cl)ccc(C)c1F)C(=O)N2OC1CCCO1
InChIInChI=1S/C20H24ClFN2O5/c1-12-5-6-13(21)15(17(12)22)16-18(25)20(7-9-23(27-2)10-8-20)24(19(16)26)29-14-4-3-11-28-14/h5-6,14,25H,3-4,7-11H2,1-2H3/p-1
InChIKeyOTFNGBDFXDVTJE-UHFFFAOYSA-M
XLogP2.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate (CID 58428018) is 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate.
What is the SMILES notation for 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate is CON1CCC2(CC1)C([O-])=C(c1c(Cl)ccc(C)c1F)C(=O)N2OC1CCCO1.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate?
The InChIKey is OTFNGBDFXDVTJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24ClFN2O5/c1-12-5-6-13(21)15(17(12)22)16-18(25)20(7-9-23(27-2)10-8-20)24(19(16)26)29-14-4-3-11-28-14/h5-6,14,25H,3-4,7-11H2,1-2H3/p-1.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate?
3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate has a molecular weight of 425.86 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-olate is sourced from PubChem (CID 58428018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).