2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one

C20H19FN2O — CID 53319877

IUPAC2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)CN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C20H19FN2O/c1-14(2)13-23-11-10-19-18(20(23)24)9-8-17(22-19)7-6-15-4-3-5-16(21)12-15/h3-5,8-9,12,14H,10-11,13H2,1-2H3
InChIKeyVOBVCEQBQBJLBI-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.27
Rot. Bonds2

About 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one

2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 53319877) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID53319877
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)CN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C20H19FN2O/c1-14(2)13-23-11-10-19-18(20(23)24)9-8-17(22-19)7-6-15-4-3-5-16(21)12-15/h3-5,8-9,12,14H,10-11,13H2,1-2H3
InChIKeyVOBVCEQBQBJLBI-UHFFFAOYSA-N
XLogP3.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one (CID 53319877) is 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one is CC(C)CN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is VOBVCEQBQBJLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-14(2)13-23-11-10-19-18(20(23)24)9-8-17(22-19)7-6-15-4-3-5-16(21)12-15/h3-5,8-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one?
2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 322.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethynyl]-6-(2-methylpropyl)-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 53319877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).