3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C21H17F2N3O — CID 90249528

IUPAC3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(C#Cc4cc(F)ncc4F)ccc3c(=O)n2C1
InChIInChI=1S/C21H17F2N3O/c1-21(2)8-7-19-25-17-9-13(4-6-15(17)20(27)26(19)12-21)3-5-14-10-18(23)24-11-16(14)22/h4,6,9-11H,7-8,12H2,1-2H3
InChIKeyHUIXFKUOMRTSIF-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.44
Rot. Bonds

About 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 90249528) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID90249528
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(C#Cc4cc(F)ncc4F)ccc3c(=O)n2C1
InChIInChI=1S/C21H17F2N3O/c1-21(2)8-7-19-25-17-9-13(4-6-15(17)20(27)26(19)12-21)3-5-14-10-18(23)24-11-16(14)22/h4,6,9-11H,7-8,12H2,1-2H3
InChIKeyHUIXFKUOMRTSIF-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 90249528) is 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C)CCc2nc3cc(C#Cc4cc(F)ncc4F)ccc3c(=O)n2C1.
What is the InChIKey of 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is HUIXFKUOMRTSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-21(2)8-7-19-25-17-9-13(4-6-15(17)20(27)26(19)12-21)3-5-14-10-18(23)24-11-16(14)22/h4,6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 365.38 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 90249528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).