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

C20H19FN2O — CID 53319878

IUPAC6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCCCCN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C20H19FN2O/c1-2-3-12-23-13-11-19-18(20(23)24)10-9-17(22-19)8-7-15-5-4-6-16(21)14-15/h4-6,9-10,14H,2-3,11-13H2,1H3
InChIKeyPVNRQBJKJOEJTG-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.42
Rot. Bonds3

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

6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 53319878) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID53319878
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCCCCN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C20H19FN2O/c1-2-3-12-23-13-11-19-18(20(23)24)10-9-17(22-19)8-7-15-5-4-6-16(21)14-15/h4-6,9-10,14H,2-3,11-13H2,1H3
InChIKeyPVNRQBJKJOEJTG-UHFFFAOYSA-N
XLogP3.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.42
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 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one (CID 53319878) is 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one is CCCCN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O.
What is the InChIKey of 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is PVNRQBJKJOEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-2-3-12-23-13-11-19-18(20(23)24)10-9-17(22-19)8-7-15-5-4-6-16(21)14-15/h4-6,9-10,14H,2-3,11-13H2,1H3.
What are the key properties of 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one?
6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 322.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 53319878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).