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

C27H25FN4O5 — CID 4545557

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

ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4545557) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 4545557
• Molecular Formula: C27H25FN4O5
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.18
• IUPAC Name: ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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)c1ccccc1F
• InChI: InChI=1S/C27H25FN4O5/c1-3-36-27(35)20-14-19-23(29-22-16(2)8-6-12-31(22)26(19)34)32(15-17-9-7-13-37-17)24(20)30-25(33)18-10-4-5-11-21(18)28/h4-6,8,10-12,14,17H,3,7,9,13,15H2,1-2H3/b30-24+
• InChIKey: XAIUVNKESKZIFT-BGABXYSRSA-N
• XLogP: 3.19
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	3.19
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-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4545557) is ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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)c1ccccc1F.

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

The InChIKey is XAIUVNKESKZIFT-BGABXYSRSA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-3-36-27(35)20-14-19-23(29-22-16(2)8-6-12-31(22)26(19)34)32(15-17-9-7-13-37-17)24(20)30-25(33)18-10-4-5-11-21(18)28/h4-6,8,10-12,14,17H,3,7,9,13,15H2,1-2H3/b30-24+.

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

ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 504.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4545557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).