3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one

C21H26FNO4 — CID 123623485

IUPAC3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one
SMILESCC#Cc1cc(F)c(C2C(=O)N(C)C3(CCC(OC)CC3)C2O)c(OC)c1
InChIInChI=1S/C21H26FNO4/c1-5-6-13-11-15(22)17(16(12-13)27-4)18-19(24)21(23(2)20(18)25)9-7-14(26-3)8-10-21/h11-12,14,18-19,24H,7-10H2,1-4H3
InChIKeyXROSYGDJXRNKST-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.45
Rot. Bonds3

About 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one

3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one (PubChem CID 123623485) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one
PubChem CID123623485
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one
SMILESCC#Cc1cc(F)c(C2C(=O)N(C)C3(CCC(OC)CC3)C2O)c(OC)c1
InChIInChI=1S/C21H26FNO4/c1-5-6-13-11-15(22)17(16(12-13)27-4)18-19(24)21(23(2)20(18)25)9-7-14(26-3)8-10-21/h11-12,14,18-19,24H,7-10H2,1-4H3
InChIKeyXROSYGDJXRNKST-UHFFFAOYSA-N
XLogP2.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one (CID 123623485) is 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one is CC#Cc1cc(F)c(C2C(=O)N(C)C3(CCC(OC)CC3)C2O)c(OC)c1.
What is the InChIKey of 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one?
The InChIKey is XROSYGDJXRNKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4/c1-5-6-13-11-15(22)17(16(12-13)27-4)18-19(24)21(23(2)20(18)25)9-7-14(26-3)8-10-21/h11-12,14,18-19,24H,7-10H2,1-4H3.
What are the key properties of 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one?
3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one has a molecular weight of 375.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 123623485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).