3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

C18H15FN2O — CID 56962805

IUPAC3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2cc(C#Cc3ccnc(F)c3)cnc2C1
InChIInChI=1S/C18H15FN2O/c1-18(2)9-15-14(16(22)10-18)7-13(11-21-15)4-3-12-5-6-20-17(19)8-12/h5-8,11H,9-10H2,1-2H3
InChIKeyJMMHRJRUWMXTMW-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.17
Rot. Bonds

About 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 56962805) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID56962805
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2cc(C#Cc3ccnc(F)c3)cnc2C1
InChIInChI=1S/C18H15FN2O/c1-18(2)9-15-14(16(22)10-18)7-13(11-21-15)4-3-12-5-6-20-17(19)8-12/h5-8,11H,9-10H2,1-2H3
InChIKeyJMMHRJRUWMXTMW-UHFFFAOYSA-N
XLogP3.17
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 56962805) is 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2cc(C#Cc3ccnc(F)c3)cnc2C1.
What is the InChIKey of 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is JMMHRJRUWMXTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-18(2)9-15-14(16(22)10-18)7-13(11-21-15)4-3-12-5-6-20-17(19)8-12/h5-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 294.33 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 56962805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).