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

C17H13FN2O3 — CID 135583391

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13FN2O3/c1-10(23-17(22)11-6-8-12(18)9-7-11)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-10H,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyMDWYXCDVZBESDG-JTQLQIEISA-N
MW312.30 g/mol
LogP2.98
Rot. Bonds3

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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate (PubChem CID 135583391) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
PubChem CID135583391
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13FN2O3/c1-10(23-17(22)11-6-8-12(18)9-7-11)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-10H,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyMDWYXCDVZBESDG-JTQLQIEISA-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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 135930529
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 135720123
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate (CID 135583391) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate?
The InChIKey is MDWYXCDVZBESDG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-10(23-17(22)11-6-8-12(18)9-7-11)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-10H,1H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-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 [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate is sourced from PubChem (CID 135583391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).