4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid

C21H18BrN5O3 — CID 22609275

IUPAC4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=O)c3cc(Br)ccc3n3c(N4CCCC4)nnc23)cc1
InChIInChI=1S/C21H18BrN5O3/c22-15-7-8-17-16(11-15)18(28)26(12-13-3-5-14(6-4-13)19(29)30)21-24-23-20(27(17)21)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2,(H,29,30)
InChIKeyDBASTGKMLMLOCX-UHFFFAOYSA-N
MW468.31 g/mol
LogP3.15
Rot. Bonds4

About 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid

4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid (PubChem CID 22609275) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
PubChem CID22609275
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC Name4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=O)c3cc(Br)ccc3n3c(N4CCCC4)nnc23)cc1
InChIInChI=1S/C21H18BrN5O3/c22-15-7-8-17-16(11-15)18(28)26(12-13-3-5-14(6-4-13)19(29)30)21-24-23-20(27(17)21)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2,(H,29,30)
InChIKeyDBASTGKMLMLOCX-UHFFFAOYSA-N
XLogP3.15
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid (CID 22609275) is 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2c(=O)c3cc(Br)ccc3n3c(N4CCCC4)nnc23)cc1.
What is the InChIKey of 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid?
The InChIKey is DBASTGKMLMLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c22-15-7-8-17-16(11-15)18(28)26(12-13-3-5-14(6-4-13)19(29)30)21-24-23-20(27(17)21)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2,(H,29,30).
What are the key properties of 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid?
4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid has a molecular weight of 468.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 22609275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).