4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate

C19H27F2N3O4 — CID 155341367

About 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate

4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate (PubChem CID 155341367) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
• PubChem CID: 155341367
• Molecular Formula: C19H27F2N3O4
• Molecular Weight: 399.44 g/mol
• Exact Mass: 399.20
• IUPAC Name: 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
• SMILES: CCCCOC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(C(=O)OCC)C3
• InChI: InChI=1S/C19H27F2N3O4/c1-3-5-10-28-18(26)23-9-7-15-14(12-23)16-19(20,21)8-6-13(11-24(16)22-15)17(25)27-4-2/h13H,3-12H2,1-2H3
• InChIKey: VKMPJZSUNVGVTB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.44
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

The IUPAC name of 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate (CID 155341367) is 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate.

What is the SMILES notation for 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

The canonical SMILES for 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate is CCCCOC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(C(=O)OCC)C3.

What is the InChIKey of 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

The InChIKey is VKMPJZSUNVGVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4/c1-3-5-10-28-18(26)23-9-7-15-14(12-23)16-19(20,21)8-6-13(11-24(16)22-15)17(25)27-4-2/h13H,3-12H2,1-2H3.

What are the key properties of 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-butyl 11-O-ethyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate is sourced from PubChem (CID 155341367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).