4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid

C26H23FN4O3 — CID 178011995

IUPAC4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCOCC3)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
InChIInChI=1S/C26H23FN4O3/c27-19-3-7-21(8-4-19)31-24-13-18-15-28-29-22(18)14-23(24)30(16-26(31)9-11-34-12-10-26)20-5-1-17(2-6-20)25(32)33/h1-8,13-15H,9-12,16H2,(H,28,29)(H,32,33)
InChIKeyWGUITPFSVKMMTG-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.24
Rot. Bonds3

About 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid

4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid (PubChem CID 178011995) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid
PubChem CID178011995
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCOCC3)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
InChIInChI=1S/C26H23FN4O3/c27-19-3-7-21(8-4-19)31-24-13-18-15-28-29-22(18)14-23(24)30(16-26(31)9-11-34-12-10-26)20-5-1-17(2-6-20)25(32)33/h1-8,13-15H,9-12,16H2,(H,28,29)(H,32,33)
InChIKeyWGUITPFSVKMMTG-UHFFFAOYSA-N
XLogP5.24
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid (CID 178011995) is 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCOCC3)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid?
The InChIKey is WGUITPFSVKMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c27-19-3-7-21(8-4-19)31-24-13-18-15-28-29-22(18)14-23(24)30(16-26(31)9-11-34-12-10-26)20-5-1-17(2-6-20)25(32)33/h1-8,13-15H,9-12,16H2,(H,28,29)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid?
4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,4'-oxane]-8-yl]benzoic acid is sourced from PubChem (CID 178011995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).