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

C25H23FN4O4 — CID 2058531

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

ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2058531) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-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-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2058531
• Molecular Formula: C25H23FN4O4
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.17
• IUPAC Name: ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H23FN4O4/c1-4-34-25(33)19-13-18-21(27-20-7-5-6-12-29(20)24(18)32)30(14-15(2)3)22(19)28-23(31)16-8-10-17(26)11-9-16/h5-13,15H,4,14H2,1-3H3/b28-22+
• InChIKey: OTYVGZWIEFGQBN-XAYXJRQQSA-N
• XLogP: 3.36
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-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-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2058531) is ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-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-7-(2-methylpropyl)-2-oxo-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-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(F)cc1.

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

The InChIKey is OTYVGZWIEFGQBN-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-4-34-25(33)19-13-18-21(27-20-7-5-6-12-29(20)24(18)32)30(14-15(2)3)22(19)28-23(31)16-8-10-17(26)11-9-16/h5-13,15H,4,14H2,1-3H3/b28-22+.

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

ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 3.36, 5 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-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2058531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).