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

C26H18F2N4O5 — CID 2152522

About ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-2-oxo-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-7-(furan-2-ylmethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152522) has the molecular formula C26H18F2N4O5 and a molecular weight of 504.45 g/mol. Its IUPAC name is ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-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-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2152522
• Molecular Formula: C26H18F2N4O5
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.12
• IUPAC Name: ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-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(Cc2ccco2)/c1=N\C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H18F2N4O5/c1-2-36-26(35)17-13-16-22(29-20-10-3-4-11-31(20)25(16)34)32(14-15-7-6-12-37-15)23(17)30-24(33)21-18(27)8-5-9-19(21)28/h3-13H,2,14H2,1H3/b30-23-
• InChIKey: GQJZZLXTKUGSJG-WMMMYUQOSA-N
• XLogP: 3.49
• TPSA: 108.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-7-(furan-2-ylmethyl)-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-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152522) is ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-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-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-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-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-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(Cc2ccco2)/c1=N\C(=O)c1c(F)cccc1F.

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

The InChIKey is GQJZZLXTKUGSJG-WMMMYUQOSA-N. The full InChI is InChI=1S/C26H18F2N4O5/c1-2-36-26(35)17-13-16-22(29-20-10-3-4-11-31(20)25(16)34)32(14-15-7-6-12-37-15)23(17)30-24(33)21-18(27)8-5-9-19(21)28/h3-13H,2,14H2,1H3/b30-23-.

What are the key properties of ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-2-oxo-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-7-(furan-2-ylmethyl)-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 504.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-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 2152522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).