6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one

C21H17F2N3O — CID 53252339

IUPAC6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)Cn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C(F)(F)C1
InChIInChI=1S/C21H17F2N3O/c1-20(2)12-21(22,23)19-25-17-11-14(6-8-15-5-3-4-10-24-15)7-9-16(17)18(27)26(19)13-20/h3-5,7,9-11H,12-13H2,1-2H3
InChIKeyZOTSCMOGJSCXKD-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.71
Rot. Bonds

About 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one

6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one (PubChem CID 53252339) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one
PubChem CID53252339
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)Cn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C(F)(F)C1
InChIInChI=1S/C21H17F2N3O/c1-20(2)12-21(22,23)19-25-17-11-14(6-8-15-5-3-4-10-24-15)7-9-16(17)18(27)26(19)13-20/h3-5,7,9-11H,12-13H2,1-2H3
InChIKeyZOTSCMOGJSCXKD-UHFFFAOYSA-N
XLogP3.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one (CID 53252339) is 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one is CC1(C)Cn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C(F)(F)C1.
What is the InChIKey of 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one?
The InChIKey is ZOTSCMOGJSCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-20(2)12-21(22,23)19-25-17-11-14(6-8-15-5-3-4-10-24-15)7-9-16(17)18(27)26(19)13-20/h3-5,7,9-11H,12-13H2,1-2H3.
What are the key properties of 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one?
6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 365.38 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 53252339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).