ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate

C21H21FN2O4 — CID 142563754

About ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate

ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate (PubChem CID 142563754) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate
• PubChem CID: 142563754
• Molecular Formula: C21H21FN2O4
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.15
• IUPAC Name: ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate
• SMILES: CCOC(=O)c1cn2c(c(-c3ccc(F)cc3)c1=O)C(=O)N1CCCCC1C2
• InChI: InChI=1S/C21H21FN2O4/c1-2-28-21(27)16-12-23-11-15-5-3-4-10-24(15)20(26)18(23)17(19(16)25)13-6-8-14(22)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3
• InChIKey: IFYMTQLOCRPDSO-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate?

The IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate (CID 142563754) is ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate.

What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate?

The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate is CCOC(=O)c1cn2c(c(-c3ccc(F)cc3)c1=O)C(=O)N1CCCCC1C2.

What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate?

The InChIKey is IFYMTQLOCRPDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-2-28-21(27)16-12-23-11-15-5-3-4-10-24(15)20(26)18(23)17(19(16)25)13-6-8-14(22)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3.

What are the key properties of ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate?

ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate is sourced from PubChem (CID 142563754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).