1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C21H18FN3O — CID 58574432

IUPAC1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(C#Cc4ccccn4)cc(F)c3c(=O)n2C1
InChIInChI=1S/C21H18FN3O/c1-21(2)9-8-18-24-17-12-14(6-7-15-5-3-4-10-23-15)11-16(22)19(17)20(26)25(18)13-21/h3-5,10-12H,8-9,13H2,1-2H3
InChIKeyNJRDKVKAWQDPSX-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.30
Rot. Bonds

About 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 58574432) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID58574432
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(C#Cc4ccccn4)cc(F)c3c(=O)n2C1
InChIInChI=1S/C21H18FN3O/c1-21(2)9-8-18-24-17-12-14(6-7-15-5-3-4-10-23-15)11-16(22)19(17)20(26)25(18)13-21/h3-5,10-12H,8-9,13H2,1-2H3
InChIKeyNJRDKVKAWQDPSX-UHFFFAOYSA-N
XLogP3.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 58574432) is 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C)CCc2nc3cc(C#Cc4ccccn4)cc(F)c3c(=O)n2C1.
What is the InChIKey of 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is NJRDKVKAWQDPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-21(2)9-8-18-24-17-12-14(6-7-15-5-3-4-10-23-15)11-16(22)19(17)20(26)25(18)13-21/h3-5,10-12H,8-9,13H2,1-2H3.
What are the key properties of 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 347.39 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 58574432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).