[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate

C11H9FN2O3 — CID 175264938

IUPAC[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate
SMILESO=COC(F)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H9FN2O3/c12-9(17-6-15)5-10-13-8-4-2-1-3-7(8)11(16)14-10/h1-4,6,9H,5H2,(H,13,14,16)
InChIKeyIJIWMOYQFQKAKE-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.93
Rot. Bonds4

About [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate

[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate (PubChem CID 175264938) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate.

Molecular Properties

Compound Name[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate
PubChem CID175264938
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate
SMILESO=COC(F)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H9FN2O3/c12-9(17-6-15)5-10-13-8-4-2-1-3-7(8)11(16)14-10/h1-4,6,9H,5H2,(H,13,14,16)
InChIKeyIJIWMOYQFQKAKE-UHFFFAOYSA-N
XLogP0.93
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[1-(1H-benzimidazol-2-yl)propan-2-yl]-3H-quinazolin-4-one
CID 137315643
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807
2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
CID 136818965
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
CID 167876412
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729617
2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135729616
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729615
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate?
The IUPAC name of [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate (CID 175264938) is [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate.
What is the SMILES notation for [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate?
The canonical SMILES for [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate is O=COC(F)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate?
The InChIKey is IJIWMOYQFQKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-9(17-6-15)5-10-13-8-4-2-1-3-7(8)11(16)14-10/h1-4,6,9H,5H2,(H,13,14,16).
What are the key properties of [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate?
[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate has a molecular weight of 236.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate is sourced from PubChem (CID 175264938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).