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

IUPAC1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)C12CNCC(N1)C(C(=O)O)=C(c1ccc(CCCOc3cc(F)ccc3Br)cc1)C2
InChIInChI=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)
InChIKeyAOVHYKARGXMHTB-UHFFFAOYSA-N
MW517.40 g/mol
LogP3.73
Rot. Bonds8

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 Name1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID142825490
Molecular FormulaC25H26BrFN2O4
Molecular Weight517.40 g/mol
Exact Mass516.11
IUPAC Name1-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)C12CNCC(N1)C(C(=O)O)=C(c1ccc(CCCOc3cc(F)ccc3Br)cc1)C2
InChIInChI=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)
InChIKeyAOVHYKARGXMHTB-UHFFFAOYSA-N
XLogP3.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.40
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).