(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate

C16H11FN2O3 — CID 135734891

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1cccc(F)c1
InChIInChI=1S/C16H11FN2O3/c17-11-5-3-4-10(8-11)16(21)22-9-14-18-13-7-2-1-6-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20)
InChIKeyYIVDWHLXCAVZED-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.42
Rot. Bonds3

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

(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate (PubChem CID 135734891) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
PubChem CID135734891
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1cccc(F)c1
InChIInChI=1S/C16H11FN2O3/c17-11-5-3-4-10(8-11)16(21)22-9-14-18-13-7-2-1-6-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20)
InChIKeyYIVDWHLXCAVZED-UHFFFAOYSA-N
XLogP2.42
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate (CID 135734891) is (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate is O=C(OCc1nc2ccccc2c(=O)[nH]1)c1cccc(F)c1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate?
The InChIKey is YIVDWHLXCAVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3/c17-11-5-3-4-10(8-11)16(21)22-9-14-18-13-7-2-1-6-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate has a molecular weight of 298.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate is sourced from PubChem (CID 135734891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).