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

C25H22F2N4O4 — CID 2000850

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

ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2000850) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2000850
• Molecular Formula: C25H22F2N4O4
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.16
• IUPAC Name: ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C25H22F2N4O4/c1-4-11-30-21-15(24(33)31-12-7-8-14(3)20(31)28-21)13-16(25(34)35-5-2)22(30)29-23(32)19-17(26)9-6-10-18(19)27/h6-10,12-13H,4-5,11H2,1-3H3/b29-22+
• InChIKey: XBPQIJVQHHYBGG-QUPMIFSKSA-N
• XLogP: 3.56
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	3.56
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-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2000850) is ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21.

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

The InChIKey is XBPQIJVQHHYBGG-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-4-11-30-21-15(24(33)31-12-7-8-14(3)20(31)28-21)13-16(25(34)35-5-2)22(30)29-23(32)19-17(26)9-6-10-18(19)27/h6-10,12-13H,4-5,11H2,1-3H3/b29-22+.

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

ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 480.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2000850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).