(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate

C20H17FN4O3 — CID 55731760

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)Cc3ccccc3F)n21
InChIInChI=1S/C20H17FN4O3/c1-12-7-8-16-14(9-12)19(27)24(2)20-23-22-17(25(16)20)11-28-18(26)10-13-5-3-4-6-15(13)21/h3-9H,10-11H2,1-2H3
InChIKeyNKDGCRGCGGBFLG-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.31
Rot. Bonds4

About (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate (PubChem CID 55731760) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate
PubChem CID55731760
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)Cc3ccccc3F)n21
InChIInChI=1S/C20H17FN4O3/c1-12-7-8-16-14(9-12)19(27)24(2)20-23-22-17(25(16)20)11-28-18(26)10-13-5-3-4-6-15(13)21/h3-9H,10-11H2,1-2H3
InChIKeyNKDGCRGCGGBFLG-UHFFFAOYSA-N
XLogP2.31
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate 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 (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate (CID 55731760) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)Cc3ccccc3F)n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate?
The InChIKey is NKDGCRGCGGBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-7-8-16-14(9-12)19(27)24(2)20-23-22-17(25(16)20)11-28-18(26)10-13-5-3-4-6-15(13)21/h3-9H,10-11H2,1-2H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate has a molecular weight of 380.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 55731760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).