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

C18H10BrF3N2O4 — CID 150899694

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

11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid (PubChem CID 150899694) has the molecular formula C18H10BrF3N2O4 and a molecular weight of 455.19 g/mol. Its IUPAC name is 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid.

Molecular Properties

• Compound Name: 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid
• PubChem CID: 150899694
• Molecular Formula: C18H10BrF3N2O4
• Molecular Weight: 455.19 g/mol
• Exact Mass: 453.98
• IUPAC Name: 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid
• SMILES: O=C(O)C1C(=O)c2nc3cc(F)c(Br)cn3c2C1c1ccccc1OC(F)F
• InChI: InChI=1S/C18H10BrF3N2O4/c19-8-6-24-11(5-9(8)20)23-14-15(24)12(13(16(14)25)17(26)27)7-3-1-2-4-10(7)28-18(21)22/h1-6,12-13,18H,(H,26,27)
• InChIKey: KZTACFIKNREHNW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.19
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid (CID 150899694) is 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid.

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

The canonical SMILES for 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid is O=C(O)C1C(=O)c2nc3cc(F)c(Br)cn3c2C1c1ccccc1OC(F)F.

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

The InChIKey is KZTACFIKNREHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3N2O4/c19-8-6-24-11(5-9(8)20)23-14-15(24)12(13(16(14)25)17(26)27)7-3-1-2-4-10(7)28-18(21)22/h1-6,12-13,18H,(H,26,27).

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

11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid has a molecular weight of 455.19 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid is sourced from PubChem (CID 150899694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).