6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one

C16H12BrFN2O2 — CID 51338339

IUPAC6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFN2O2/c17-11-3-6-14-13(7-11)16(22)20(9-19-14)8-15(21)10-1-4-12(18)5-2-10/h1-7,9,15,21H,8H2
InChIKeyDIQWKJUDYRBFPW-UHFFFAOYSA-N
MW363.19 g/mol
LogP3.03
Rot. Bonds3

About 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one

6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one (PubChem CID 51338339) has the molecular formula C16H12BrFN2O2 and a molecular weight of 363.19 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
PubChem CID51338339
Molecular FormulaC16H12BrFN2O2
Molecular Weight363.19 g/mol
Exact Mass362.01
IUPAC Name6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFN2O2/c17-11-3-6-14-13(7-11)16(22)20(9-19-14)8-15(21)10-1-4-12(18)5-2-10/h1-7,9,15,21H,8H2
InChIKeyDIQWKJUDYRBFPW-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one (CID 51338339) is 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one is O=c1c2cc(Br)ccc2ncn1CC(O)c1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one?
The InChIKey is DIQWKJUDYRBFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2/c17-11-3-6-14-13(7-11)16(22)20(9-19-14)8-15(21)10-1-4-12(18)5-2-10/h1-7,9,15,21H,8H2.
What are the key properties of 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one?
6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one has a molecular weight of 363.19 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one is sourced from PubChem (CID 51338339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).