1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate

C17H13FN2O3 — CID 135906623

IUPAC1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
SMILESCC(OC(=O)c1ccccc1F)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13FN2O3/c1-10(23-17(22)11-6-2-4-8-13(11)18)15-19-14-9-5-3-7-12(14)16(21)20-15/h2-10H,1H3,(H,19,20,21)
InChIKeyAPGISKKWQVGIKQ-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.98
Rot. Bonds3

About 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate

1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate (PubChem CID 135906623) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
PubChem CID135906623
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
SMILESCC(OC(=O)c1ccccc1F)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13FN2O3/c1-10(23-17(22)11-6-2-4-8-13(11)18)15-19-14-9-5-3-7-12(14)16(21)20-15/h2-10H,1H3,(H,19,20,21)
InChIKeyAPGISKKWQVGIKQ-UHFFFAOYSA-N
XLogP2.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 135612269
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
CID 135890278
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 135560860
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 135907225
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 135784485
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 135582951
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate?
The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate (CID 135906623) is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate.
What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate?
The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate is CC(OC(=O)c1ccccc1F)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate?
The InChIKey is APGISKKWQVGIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-10(23-17(22)11-6-2-4-8-13(11)18)15-19-14-9-5-3-7-12(14)16(21)20-15/h2-10H,1H3,(H,19,20,21).
What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate?
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate has a molecular weight of 312.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate is sourced from PubChem (CID 135906623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).