2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide

C25H23FN6O3 — CID 53334425

About 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide

2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 53334425) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 53334425
• Molecular Formula: C25H23FN6O3
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18
• IUPAC Name: 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(F)cc5)c(=O)n4ccn3n2)cc1
• InChI: InChI=1S/C25H23FN6O3/c1-2-3-14-35-20-10-4-17(5-11-20)21-15-22-24-29-32(25(34)30(24)12-13-31(22)28-21)16-23(33)27-19-8-6-18(26)7-9-19/h4-13,15H,2-3,14,16H2,1H3,(H,27,33)
• InChIKey: XURMJJVZPKLBLB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 94.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide (CID 53334425) is 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide is CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(F)cc5)c(=O)n4ccn3n2)cc1.

What is the InChIKey of 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is XURMJJVZPKLBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-2-3-14-35-20-10-4-17(5-11-20)21-15-22-24-29-32(25(34)30(24)12-13-31(22)28-21)16-23(33)27-19-8-6-18(26)7-9-19/h4-13,15H,2-3,14,16H2,1H3,(H,27,33).

What are the key properties of 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?

2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 474.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 53334425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).