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

C19H24ClFN2O5 — CID 58428074

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C19H24ClFN2O5/c1-12-4-5-13(20)14(16(12)21)15-17(24)19(6-8-22(27-3)9-7-19)23(18(15)25)28-11-10-26-2/h4-5,24H,6-11H2,1-3H3
InChIKeyQJXQUTXMDWWCEH-UHFFFAOYSA-N
MW414.86 g/mol
LogP2.87
Rot. Bonds6

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

3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58428074) has the molecular formula C19H24ClFN2O5 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58428074
Molecular FormulaC19H24ClFN2O5
Molecular Weight414.86 g/mol
Exact Mass414.14
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C19H24ClFN2O5/c1-12-4-5-13(20)14(16(12)21)15-17(24)19(6-8-22(27-3)9-7-19)23(18(15)25)28-11-10-26-2/h4-5,24H,6-11H2,1-3H3
InChIKeyQJXQUTXMDWWCEH-UHFFFAOYSA-N
XLogP2.87
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58428074) is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is COCCON1C(=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-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is QJXQUTXMDWWCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O5/c1-12-4-5-13(20)14(16(12)21)15-17(24)19(6-8-22(27-3)9-7-19)23(18(15)25)28-11-10-26-2/h4-5,24H,6-11H2,1-3H3.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 414.86 g/mol, XLogP of 2.87, 6 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-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58428074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).