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

C27H20F2N4O5 — CID 2010651

About ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-11-methyl-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)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2010651) has the molecular formula C27H20F2N4O5 and a molecular weight of 518.48 g/mol. Its IUPAC name is ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-11-methyl-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)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2010651
• Molecular Formula: C27H20F2N4O5
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.14
• IUPAC Name: ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-11-methyl-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)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N\C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C27H20F2N4O5/c1-3-37-27(36)18-13-17-23(30-22-15(2)7-5-11-32(22)26(17)35)33(14-16-8-6-12-38-16)24(18)31-25(34)21-19(28)9-4-10-20(21)29/h4-13H,3,14H2,1-2H3/b31-24-
• InChIKey: HXWQKIIFYSQRIW-QLTSDVKISA-N
• XLogP: 3.79
• TPSA: 108.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.79
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)-11-methyl-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)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2010651) is ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-11-methyl-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)-11-methyl-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)-11-methyl-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)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N\C(=O)c1c(F)cccc1F.

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

The InChIKey is HXWQKIIFYSQRIW-QLTSDVKISA-N. The full InChI is InChI=1S/C27H20F2N4O5/c1-3-37-27(36)18-13-17-23(30-22-15(2)7-5-11-32(22)26(17)35)33(14-16-8-6-12-38-16)24(18)31-25(34)21-19(28)9-4-10-20(21)29/h4-13H,3,14H2,1-2H3/b31-24-.

What are the key properties of ethyl 6-(2,6-difluorobenzoyl)imino-7-(furan-2-ylmethyl)-11-methyl-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)-11-methyl-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 518.48 g/mol, XLogP of 3.79, 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)-11-methyl-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 2010651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).