3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one

C20H13FN2O — CID 58574726

IUPAC3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC=C2
InChIInChI=1S/C20H13FN2O/c21-16-5-3-4-14(12-16)7-8-15-9-10-17-18(13-15)22-19-6-1-2-11-23(19)20(17)24/h1,3-6,9-10,12-13H,2,11H2
InChIKeyXXOXRPLWDVYOBV-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.35
Rot. Bonds

About 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one

3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one (PubChem CID 58574726) has the molecular formula C20H13FN2O and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
PubChem CID58574726
Molecular FormulaC20H13FN2O
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC=C2
InChIInChI=1S/C20H13FN2O/c21-16-5-3-4-14(12-16)7-8-15-9-10-17-18(13-15)22-19-6-1-2-11-23(19)20(17)24/h1,3-6,9-10,12-13H,2,11H2
InChIKeyXXOXRPLWDVYOBV-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one (CID 58574726) is 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one is O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC=C2.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
The InChIKey is XXOXRPLWDVYOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O/c21-16-5-3-4-14(12-16)7-8-15-9-10-17-18(13-15)22-19-6-1-2-11-23(19)20(17)24/h1,3-6,9-10,12-13H,2,11H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 316.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 58574726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).