2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one

C19H17ClN2O — CID 53248879

IUPAC2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)N1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIInChI=1S/C19H17ClN2O/c1-13(2)22-11-10-18-17(19(22)23)9-8-16(21-18)7-6-14-4-3-5-15(20)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3
InChIKeySXXDXKRJLWPSJZ-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.54
Rot. Bonds1

About 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one

2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 53248879) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID53248879
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)N1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIInChI=1S/C19H17ClN2O/c1-13(2)22-11-10-18-17(19(22)23)9-8-16(21-18)7-6-14-4-3-5-15(20)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3
InChIKeySXXDXKRJLWPSJZ-UHFFFAOYSA-N
XLogP3.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.54
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-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one (CID 53248879) is 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one is CC(C)N1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is SXXDXKRJLWPSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-13(2)22-11-10-18-17(19(22)23)9-8-16(21-18)7-6-14-4-3-5-15(20)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 324.81 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 53248879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).