2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one

C20H13Br2FN2O2 — CID 176687452

IUPAC2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cc(Br)cc(Br)c2O)N1c1ccc(F)cc1
InChIInChI=1S/C20H13Br2FN2O2/c21-11-9-15(18(26)16(22)10-11)19-24-17-4-2-1-3-14(17)20(27)25(19)13-7-5-12(23)6-8-13/h1-10,19,24,26H
InChIKeyATODNJHAKZKNAR-UHFFFAOYSA-N
MW492.14 g/mol
LogP5.83
Rot. Bonds2

About 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one

2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 176687452) has the molecular formula C20H13Br2FN2O2 and a molecular weight of 492.14 g/mol. Its IUPAC name is 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID176687452
Molecular FormulaC20H13Br2FN2O2
Molecular Weight492.14 g/mol
Exact Mass489.93
IUPAC Name2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cc(Br)cc(Br)c2O)N1c1ccc(F)cc1
InChIInChI=1S/C20H13Br2FN2O2/c21-11-9-15(18(26)16(22)10-11)19-24-17-4-2-1-3-14(17)20(27)25(19)13-7-5-12(23)6-8-13/h1-10,19,24,26H
InChIKeyATODNJHAKZKNAR-UHFFFAOYSA-N
XLogP5.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.14
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,5-dibromophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 125492451
2-(2-bromophenyl)-3-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 72793340
(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 712104
(2R)-3-(4-fluorophenyl)-2-pyridin-4-yl-1,2-dihydroquinazolin-4-one
CID 9007353
4-[3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 43000917
2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3846487
(2R)-2-(2,3-dihydroxyphenyl)-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006631
(2S)-3-(4-fluorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007309
(2S)-3-(4-fluorophenyl)-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9007376
(2R)-3-(4-fluorophenyl)-2-(furan-2-yl)-1,2-dihydroquinazolin-4-one
CID 7027322
(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 34852320

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (CID 176687452) is 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cc(Br)cc(Br)c2O)N1c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ATODNJHAKZKNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2FN2O2/c21-11-9-15(18(26)16(22)10-11)19-24-17-4-2-1-3-14(17)20(27)25(19)13-7-5-12(23)6-8-13/h1-10,19,24,26H.
What are the key properties of 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 492.14 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 176687452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).