3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C25H27FN6O2 — CID 20880840

About 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 20880840) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 20880840
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCN1CCCC1
• InChI: InChI=1S/C25H27FN6O2/c26-19-9-7-18(8-10-19)17-31-24(34)20-5-1-2-6-21(20)32-22(28-29-25(31)32)11-12-23(33)27-13-16-30-14-3-4-15-30/h1-2,5-10H,3-4,11-17H2,(H,27,33)
• InChIKey: WOXPVAWMRKZFML-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 20880840) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCN1CCCC1.

What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is WOXPVAWMRKZFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c26-19-9-7-18(8-10-19)17-31-24(34)20-5-1-2-6-21(20)32-22(28-29-25(31)32)11-12-23(33)27-13-16-30-14-3-4-15-30/h1-2,5-10H,3-4,11-17H2,(H,27,33).

What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 462.53 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 20880840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).