1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C25H26BrFN2O4 — CID 142825490

About 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 142825490) has the molecular formula C25H26BrFN2O4 and a molecular weight of 517.40 g/mol. Its IUPAC name is 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• PubChem CID: 142825490
• Molecular Formula: C25H26BrFN2O4
• Molecular Weight: 517.40 g/mol
• Exact Mass: 516.11
• IUPAC Name: 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• SMILES: CC(=O)C12CNCC(N1)C(C(=O)O)=C(c1ccc(CCCOc3cc(F)ccc3Br)cc1)C2
• InChI: InChI=1S/C25H26BrFN2O4/c1-15(30)25-12-19(23(24(31)32)21(29-25)13-28-14-25)17-6-4-16(5-7-17)3-2-10-33-22-11-18(27)8-9-20(22)26/h4-9,11,21,28-29H,2-3,10,12-14H2,1H3,(H,31,32)
• InChIKey: AOVHYKARGXMHTB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The IUPAC name of 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 142825490) is 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

What is the SMILES notation for 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The canonical SMILES for 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is CC(=O)C12CNCC(N1)C(C(=O)O)=C(c1ccc(CCCOc3cc(F)ccc3Br)cc1)C2.

What is the InChIKey of 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The InChIKey is AOVHYKARGXMHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2O4/c1-15(30)25-12-19(23(24(31)32)21(29-25)13-28-14-25)17-6-4-16(5-7-17)3-2-10-33-22-11-18(27)8-9-20(22)26/h4-9,11,21,28-29H,2-3,10,12-14H2,1H3,(H,31,32).

What are the key properties of 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 517.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 142825490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).