ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate

C20H13BrF4N2O4 — CID 118138942

About ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate

ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate (PubChem CID 118138942) has the molecular formula C20H13BrF4N2O4 and a molecular weight of 501.23 g/mol. Its IUPAC name is ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate
• PubChem CID: 118138942
• Molecular Formula: C20H13BrF4N2O4
• Molecular Weight: 501.23 g/mol
• Exact Mass: 500.00
• IUPAC Name: ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate
• SMILES: CCOC(=O)C1C(=O)c2nc3cc(F)c(Br)cn3c2C1c1cc(F)ccc1OC(F)F
• InChI: InChI=1S/C20H13BrF4N2O4/c1-2-30-19(29)15-14(9-5-8(22)3-4-12(9)31-20(24)25)17-16(18(15)28)26-13-6-11(23)10(21)7-27(13)17/h3-7,14-15,20H,2H2,1H3
• InChIKey: CXEJWNSNKPOTLB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.23
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate?

The IUPAC name of ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate (CID 118138942) is ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate.

What is the SMILES notation for ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate?

The canonical SMILES for ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate is CCOC(=O)C1C(=O)c2nc3cc(F)c(Br)cn3c2C1c1cc(F)ccc1OC(F)F.

What is the InChIKey of ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate?

The InChIKey is CXEJWNSNKPOTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF4N2O4/c1-2-30-19(29)15-14(9-5-8(22)3-4-12(9)31-20(24)25)17-16(18(15)28)26-13-6-11(23)10(21)7-27(13)17/h3-7,14-15,20H,2H2,1H3.

What are the key properties of ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate?

ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate has a molecular weight of 501.23 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate is sourced from PubChem (CID 118138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).