4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one

C23H21FN2O3 — CID 165096359

IUPAC4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
SMILESCc1cc(F)cc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2c1C=CC2
InChIInChI=1S/C23H21FN2O3/c1-13-8-15(24)9-14(2)22(13)29-20-12-25(3)21(27)10-18(20)19-11-26(4)23(28)17-7-5-6-16(17)19/h5-6,8-12H,7H2,1-4H3
InChIKeyXOSRQYCCIUJUMZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.87
Rot. Bonds3

About 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one

4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one (PubChem CID 165096359) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
PubChem CID165096359
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
SMILESCc1cc(F)cc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2c1C=CC2
InChIInChI=1S/C23H21FN2O3/c1-13-8-15(24)9-14(2)22(13)29-20-12-25(3)21(27)10-18(20)19-11-26(4)23(28)17-7-5-6-16(17)19/h5-6,8-12H,7H2,1-4H3
InChIKeyXOSRQYCCIUJUMZ-UHFFFAOYSA-N
XLogP3.87
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
The IUPAC name of 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one (CID 165096359) is 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one is Cc1cc(F)cc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2c1C=CC2.
What is the InChIKey of 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
The InChIKey is XOSRQYCCIUJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-13-8-15(24)9-14(2)22(13)29-20-12-25(3)21(27)10-18(20)19-11-26(4)23(28)17-7-5-6-16(17)19/h5-6,8-12H,7H2,1-4H3.
What are the key properties of 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one has a molecular weight of 392.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 165096359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).