3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

C25H21BrFN3O2 — CID 169157810

IUPAC3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(F)cccc12
InChIInChI=1S/C25H21BrFN3O2/c26-19-9-4-8-18(16-19)24-28-23-20(10-5-11-21(23)27)25(29-24)30(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,31,32)
InChIKeyXGXNITWIHFGKET-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.72
Rot. Bonds8

About 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 169157810) has the molecular formula C25H21BrFN3O2 and a molecular weight of 494.36 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
PubChem CID169157810
Molecular FormulaC25H21BrFN3O2
Molecular Weight494.36 g/mol
Exact Mass493.08
IUPAC Name3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(F)cccc12
InChIInChI=1S/C25H21BrFN3O2/c26-19-9-4-8-18(16-19)24-28-23-20(10-5-11-21(23)27)25(29-24)30(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,31,32)
InChIKeyXGXNITWIHFGKET-UHFFFAOYSA-N
XLogP5.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (CID 169157810) is 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(F)cccc12.
What is the InChIKey of 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is XGXNITWIHFGKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O2/c26-19-9-4-8-18(16-19)24-28-23-20(10-5-11-21(23)27)25(29-24)30(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,31,32).
What are the key properties of 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 494.36 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 169157810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).