3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one

C17H14BrFN2O3 — CID 41176342

IUPAC3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
SMILESO=c1c2ccc(F)cc2ncn1C[C@@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C17H14BrFN2O3/c18-11-1-4-14(5-2-11)24-9-13(22)8-21-10-20-16-7-12(19)3-6-15(16)17(21)23/h1-7,10,13,22H,8-9H2/t13-/m1/s1
InChIKeyDUDJIFNCODZSPD-CYBMUJFWSA-N
MW393.21 g/mol
LogP2.74
Rot. Bonds5

About 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one

3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one (PubChem CID 41176342) has the molecular formula C17H14BrFN2O3 and a molecular weight of 393.21 g/mol. Its IUPAC name is 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
PubChem CID41176342
Molecular FormulaC17H14BrFN2O3
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC Name3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
SMILESO=c1c2ccc(F)cc2ncn1C[C@@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C17H14BrFN2O3/c18-11-1-4-14(5-2-11)24-9-13(22)8-21-10-20-16-7-12(19)3-6-15(16)17(21)23/h1-7,10,13,22H,8-9H2/t13-/m1/s1
InChIKeyDUDJIFNCODZSPD-CYBMUJFWSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one (CID 41176342) is 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one is O=c1c2ccc(F)cc2ncn1C[C@@H](O)COc1ccc(Br)cc1.
What is the InChIKey of 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one?
The InChIKey is DUDJIFNCODZSPD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14BrFN2O3/c18-11-1-4-14(5-2-11)24-9-13(22)8-21-10-20-16-7-12(19)3-6-15(16)17(21)23/h1-7,10,13,22H,8-9H2/t13-/m1/s1.
What are the key properties of 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one?
3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one has a molecular weight of 393.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 41176342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).