7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one

C19H15FN2O — CID 58574886

IUPAC7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one
SMILESCCCn1cnc2cc(C#Cc3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C19H15FN2O/c1-2-11-22-13-21-18-12-15(7-10-17(18)19(22)23)4-3-14-5-8-16(20)9-6-14/h5-10,12-13H,2,11H2,1H3
InChIKeySYKMJUMNOSXHQC-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.35
Rot. Bonds2

About 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one

7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one (PubChem CID 58574886) has the molecular formula C19H15FN2O and a molecular weight of 306.34 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one
PubChem CID58574886
Molecular FormulaC19H15FN2O
Molecular Weight306.34 g/mol
Exact Mass306.12
IUPAC Name7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one
SMILESCCCn1cnc2cc(C#Cc3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C19H15FN2O/c1-2-11-22-13-21-18-12-15(7-10-17(18)19(22)23)4-3-14-5-8-16(20)9-6-14/h5-10,12-13H,2,11H2,1H3
InChIKeySYKMJUMNOSXHQC-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
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 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one?
The IUPAC name of 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one (CID 58574886) is 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one is CCCn1cnc2cc(C#Cc3ccc(F)cc3)ccc2c1=O.
What is the InChIKey of 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one?
The InChIKey is SYKMJUMNOSXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O/c1-2-11-22-13-21-18-12-15(7-10-17(18)19(22)23)4-3-14-5-8-16(20)9-6-14/h5-10,12-13H,2,11H2,1H3.
What are the key properties of 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one?
7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one has a molecular weight of 306.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 58574886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).