2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one

C19H17ClN2O — CID 54584542

IUPAC2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)N1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O
InChIInChI=1S/C19H17ClN2O/c1-13(2)22-12-11-18-17(19(22)23)10-9-16(21-18)8-5-14-3-6-15(20)7-4-14/h3-4,6-7,9-10,13H,11-12H2,1-2H3
InChIKeyUUAXAWBUWCTZMF-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.54
Rot. Bonds1

About 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one

2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 54584542) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID54584542
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)N1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O
InChIInChI=1S/C19H17ClN2O/c1-13(2)22-12-11-18-17(19(22)23)10-9-16(21-18)8-5-14-3-6-15(20)7-4-14/h3-4,6-7,9-10,13H,11-12H2,1-2H3
InChIKeyUUAXAWBUWCTZMF-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-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one (CID 54584542) is 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one is CC(C)N1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is UUAXAWBUWCTZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-13(2)22-12-11-18-17(19(22)23)10-9-16(21-18)8-5-14-3-6-15(20)7-4-14/h3-4,6-7,9-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one?
2-[2-(4-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-(4-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 54584542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).