3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one

C20H19ClFN3O2 — CID 166123434

IUPAC3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one
SMILESCCCC(=O)c1cc(C)c(-c2cc3cnc(Cl)cc3n(CCF)c2=O)cn1
InChIInChI=1S/C20H19ClFN3O2/c1-3-4-18(26)16-7-12(2)15(11-23-16)14-8-13-10-24-19(21)9-17(13)25(6-5-22)20(14)27/h7-11H,3-6H2,1-2H3
InChIKeyYMHQQAMLTGEPOB-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.37
Rot. Bonds6

About 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one

3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one (PubChem CID 166123434) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one
PubChem CID166123434
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one
SMILESCCCC(=O)c1cc(C)c(-c2cc3cnc(Cl)cc3n(CCF)c2=O)cn1
InChIInChI=1S/C20H19ClFN3O2/c1-3-4-18(26)16-7-12(2)15(11-23-16)14-8-13-10-24-19(21)9-17(13)25(6-5-22)20(14)27/h7-11H,3-6H2,1-2H3
InChIKeyYMHQQAMLTGEPOB-UHFFFAOYSA-N
XLogP4.37
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one?
The IUPAC name of 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one (CID 166123434) is 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one is CCCC(=O)c1cc(C)c(-c2cc3cnc(Cl)cc3n(CCF)c2=O)cn1.
What is the InChIKey of 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one?
The InChIKey is YMHQQAMLTGEPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-3-4-18(26)16-7-12(2)15(11-23-16)14-8-13-10-24-19(21)9-17(13)25(6-5-22)20(14)27/h7-11H,3-6H2,1-2H3.
What are the key properties of 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one?
3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one has a molecular weight of 387.84 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butanoyl-4-methyl-3-pyridinyl)-7-chloro-1-(2-fluoroethyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 166123434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).