3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one

C16H10F4N2O2 — CID 111336462

IUPAC3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one
SMILESO=c1c2cc(F)c(F)cc2ncn1CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10F4N2O2/c17-10-2-1-8(3-11(10)18)15(23)6-22-7-21-14-5-13(20)12(19)4-9(14)16(22)24/h1-5,7,15,23H,6H2
InChIKeyZUEBCQLPXKPFSX-UHFFFAOYSA-N
MW338.26 g/mol
LogP2.69
Rot. Bonds3

About 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one

3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one (PubChem CID 111336462) has the molecular formula C16H10F4N2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one
PubChem CID111336462
Molecular FormulaC16H10F4N2O2
Molecular Weight338.26 g/mol
Exact Mass338.07
IUPAC Name3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one
SMILESO=c1c2cc(F)c(F)cc2ncn1CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10F4N2O2/c17-10-2-1-8(3-11(10)18)15(23)6-22-7-21-14-5-13(20)12(19)4-9(14)16(22)24/h1-5,7,15,23H,6H2
InChIKeyZUEBCQLPXKPFSX-UHFFFAOYSA-N
XLogP2.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one
CID 163775535
1-(4-chlorophenyl)-2-(5,6-difluorobenzimidazol-1-yl)ethanol
CID 110884989
6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
CID 51338339
7-chloro-3-(2-hydroxy-2-phenylethyl)quinazolin-4-one
CID 17407106
3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
CID 119045927
6,7-difluoro-3-[2-hydroxy-3-(1-hydroxycyclopentyl)propyl]quinazolin-4-one
CID 167924530
1-(3,4-difluorophenyl)-2-(2-methylimidazol-1-yl)ethanol
CID 110898736
6-[2-(3,4-difluorophenyl)-2-hydroxyethyl]pyrido[2,3-d]pyridazin-5-one
CID 56795006
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide
CID 110897787
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
CID 166385913
2-(benzimidazol-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 47555657

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one (CID 111336462) is 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one is O=c1c2cc(F)c(F)cc2ncn1CC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one?
The InChIKey is ZUEBCQLPXKPFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O2/c17-10-2-1-8(3-11(10)18)15(23)6-22-7-21-14-5-13(20)12(19)4-9(14)16(22)24/h1-5,7,15,23H,6H2.
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one?
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one has a molecular weight of 338.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one is sourced from PubChem (CID 111336462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).