4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

C27H24FN7O2 — CID 46164579

About 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 46164579) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 46164579
• Molecular Formula: C27H24FN7O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccccc5F)n34)CC2)c1
• InChI: InChI=1S/C27H24FN7O2/c1-37-19-8-6-7-18(17-19)29-27(36)34-15-13-33(14-16-34)26-30-23-12-5-3-10-21(23)25-32-31-24(35(25)26)20-9-2-4-11-22(20)28/h2-12,17H,13-16H2,1H3,(H,29,36)
• InChIKey: KXIKPBLCOZKCIY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide (CID 46164579) is 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccccc5F)n34)CC2)c1.

What is the InChIKey of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

The InChIKey is KXIKPBLCOZKCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-37-19-8-6-7-18(17-19)29-27(36)34-15-13-33(14-16-34)26-30-23-12-5-3-10-21(23)25-32-31-24(35(25)26)20-9-2-4-11-22(20)28/h2-12,17H,13-16H2,1H3,(H,29,36).

What are the key properties of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46164579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).