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

C18H22ClFN2O5 — CID 58427971

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C18H22ClFN2O5/c1-11-4-5-12(19)13(15(11)20)14-16(23)18(6-8-21(26-3)9-7-18)22(17(14)24)27-10-25-2/h4-5,23H,6-10H2,1-3H3
InChIKeyGBTYBYREIJWLCR-UHFFFAOYSA-N
MW400.83 g/mol
LogP2.83
Rot. Bonds5

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

3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58427971) has the molecular formula C18H22ClFN2O5 and a molecular weight of 400.83 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-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-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58427971
Molecular FormulaC18H22ClFN2O5
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C18H22ClFN2O5/c1-11-4-5-12(19)13(15(11)20)14-16(23)18(6-8-21(26-3)9-7-18)22(17(14)24)27-10-25-2/h4-5,23H,6-10H2,1-3H3
InChIKeyGBTYBYREIJWLCR-UHFFFAOYSA-N
XLogP2.83
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(methoxymethoxy)-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-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58427971) is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-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-(methoxymethoxy)-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-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is COCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C(O)C12CCN(OC)CC2.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is GBTYBYREIJWLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O5/c1-11-4-5-12(19)13(15(11)20)14-16(23)18(6-8-21(26-3)9-7-18)22(17(14)24)27-10-25-2/h4-5,23H,6-10H2,1-3H3.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 400.83 g/mol, XLogP of 2.83, 5 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-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58427971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).