ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C27H27FN4O4 — CID 2026914

About ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2026914) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2026914
• Molecular Formula: C27H27FN4O4
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.20
• IUPAC Name: ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C27H27FN4O4/c1-4-6-7-14-31-23-20(26(34)32-15-8-9-17(3)22(32)29-23)16-21(27(35)36-5-2)24(31)30-25(33)18-10-12-19(28)13-11-18/h8-13,15-16H,4-7,14H2,1-3H3/b30-24+
• InChIKey: FWEWSUCNBRAABH-BGABXYSRSA-N
• XLogP: 4.20
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2026914) is ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21.

What is the InChIKey of ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is FWEWSUCNBRAABH-BGABXYSRSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-4-6-7-14-31-23-20(26(34)32-15-8-9-17(3)22(32)29-23)16-21(27(35)36-5-2)24(31)30-25(33)18-10-12-19(28)13-11-18/h8-13,15-16H,4-7,14H2,1-3H3/b30-24+.

What are the key properties of ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2026914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).