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

C20H24ClFN2O5 — CID 58428019

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
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
InChIKeyOTFNGBDFXDVTJE-UHFFFAOYSA-N
MW426.87 g/mol
LogP3.36
Rot. Bonds4

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

3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58428019) has the molecular formula C20H24ClFN2O5 and a molecular weight of 426.87 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58428019
Molecular FormulaC20H24ClFN2O5
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
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
InChIKeyOTFNGBDFXDVTJE-UHFFFAOYSA-N
XLogP3.36
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58428019) is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one 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)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is OTFNGBDFXDVTJE-UHFFFAOYSA-N. 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.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 426.87 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58428019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).