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

C25H23FN6O2S — CID 45499500

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

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 45499500) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 45499500
• Molecular Formula: C25H23FN6O2S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.16
• IUPAC Name: 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
• SMILES: CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5F)n4ccn3n2)cc1
• InChI: InChI=1S/C25H23FN6O2S/c1-2-3-14-34-18-10-8-17(9-11-18)21-15-22-24-28-29-25(31(24)12-13-32(22)30-21)35-16-23(33)27-20-7-5-4-6-19(20)26/h4-13,15H,2-3,14,16H2,1H3,(H,27,33)
• InChIKey: FJMFOWPSSBMAEH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 85.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.09
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)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 45499500) is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5F)n4ccn3n2)cc1.

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

The InChIKey is FJMFOWPSSBMAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-2-3-14-34-18-10-8-17(9-11-18)21-15-22-24-28-29-25(31(24)12-13-32(22)30-21)35-16-23(33)27-20-7-5-4-6-19(20)26/h4-13,15H,2-3,14,16H2,1H3,(H,27,33).

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

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 490.56 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 45499500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).