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

C17H20ClFN2O4 — CID 58428066

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)C(O)=C(c1c(Cl)ccc(C)c1F)C(=O)N2OC
InChIInChI=1S/C17H20ClFN2O4/c1-10-4-5-11(18)12(14(10)19)13-15(22)17(21(25-3)16(13)23)6-8-20(24-2)9-7-17/h4-5,22H,6-9H2,1-3H3
InChIKeyRYKQJLJBRXOXRZ-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.86
Rot. Bonds3

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

3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58428066) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58428066
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)C(O)=C(c1c(Cl)ccc(C)c1F)C(=O)N2OC
InChIInChI=1S/C17H20ClFN2O4/c1-10-4-5-11(18)12(14(10)19)13-15(22)17(21(25-3)16(13)23)6-8-20(24-2)9-7-17/h4-5,22H,6-9H2,1-3H3
InChIKeyRYKQJLJBRXOXRZ-UHFFFAOYSA-N
XLogP2.86
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58428066) is 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-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-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)C(O)=C(c1c(Cl)ccc(C)c1F)C(=O)N2OC.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is RYKQJLJBRXOXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-10-4-5-11(18)12(14(10)19)13-15(22)17(21(25-3)16(13)23)6-8-20(24-2)9-7-17/h4-5,22H,6-9H2,1-3H3.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 370.81 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58428066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).