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

C26H31FN6O2 — CID 20880833

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

N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880833) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20880833
• Molecular Formula: C26H31FN6O2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: CCN(CC)CCCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C26H31FN6O2/c1-3-31(4-2)17-7-16-28-24(34)15-14-23-29-30-26-32(18-19-10-12-20(27)13-11-19)25(35)21-8-5-6-9-22(21)33(23)26/h5-6,8-13H,3-4,7,14-18H2,1-2H3,(H,28,34)
• InChIKey: CZBQAOJVNZWKLS-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880833) is N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

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

The canonical SMILES for N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is CCN(CC)CCCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12.

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

The InChIKey is CZBQAOJVNZWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-3-31(4-2)17-7-16-28-24(34)15-14-23-29-30-26-32(18-19-10-12-20(27)13-11-19)25(35)21-8-5-6-9-22(21)33(23)26/h5-6,8-13H,3-4,7,14-18H2,1-2H3,(H,28,34).

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

N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 478.57 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(diethylamino)propyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).