3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one

C18H22BrFN2O5 — CID 58428192

IUPAC3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C18H22BrFN2O5/c1-11-8-14(20)13(19)9-12(11)15-16(23)18(4-6-21(26-3)7-5-18)22(17(15)24)27-10-25-2/h8-9,23H,4-7,10H2,1-3H3
InChIKeyUNCXQLRMSYEJPC-UHFFFAOYSA-N
MW445.29 g/mol
LogP2.94
Rot. Bonds5

About 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one

3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58428192) has the molecular formula C18H22BrFN2O5 and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58428192
Molecular FormulaC18H22BrFN2O5
Molecular Weight445.29 g/mol
Exact Mass444.07
IUPAC Name3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C18H22BrFN2O5/c1-11-8-14(20)13(19)9-12(11)15-16(23)18(4-6-21(26-3)7-5-18)22(17(15)24)27-10-25-2/h8-9,23H,4-7,10H2,1-3H3
InChIKeyUNCXQLRMSYEJPC-UHFFFAOYSA-N
XLogP2.94
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 52.94
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-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58428192) is 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is COCON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(OC)CC2.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is UNCXQLRMSYEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O5/c1-11-8-14(20)13(19)9-12(11)15-16(23)18(4-6-21(26-3)7-5-18)22(17(15)24)27-10-25-2/h8-9,23H,4-7,10H2,1-3H3.
What are the key properties of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 445.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58428192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).