5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C25H24BrClFN3O3 — CID 134479473

About 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 134479473) has the molecular formula C25H24BrClFN3O3 and a molecular weight of 548.84 g/mol. Its IUPAC name is 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• PubChem CID: 134479473
• Molecular Formula: C25H24BrClFN3O3
• Molecular Weight: 548.84 g/mol
• Exact Mass: 547.07
• IUPAC Name: 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: CCC1=NN(c2ccc(F)cc2Cl)C(=O)C12CCC(NC(=O)c1cc(Br)cc3c1OCC3)CC2
• InChI: InChI=1S/C25H24BrClFN3O3/c1-2-21-25(24(33)31(30-21)20-4-3-16(28)13-19(20)27)8-5-17(6-9-25)29-23(32)18-12-15(26)11-14-7-10-34-22(14)18/h3-4,11-13,17H,2,5-10H2,1H3,(H,29,32)
• InChIKey: FHBKQBYQLQNWPX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.84
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The IUPAC name of 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 134479473) is 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The canonical SMILES for 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCC1=NN(c2ccc(F)cc2Cl)C(=O)C12CCC(NC(=O)c1cc(Br)cc3c1OCC3)CC2.

What is the InChIKey of 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The InChIKey is FHBKQBYQLQNWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClFN3O3/c1-2-21-25(24(33)31(30-21)20-4-3-16(28)13-19(20)27)8-5-17(6-9-25)29-23(32)18-12-15(26)11-14-7-10-34-22(14)18/h3-4,11-13,17H,2,5-10H2,1H3,(H,29,32).

What are the key properties of 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 548.84 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(2-chloro-4-fluorophenyl)-1-ethyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-8-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 134479473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).