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

C25H21FN4O3 — CID 178011981

IUPAC4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCOC3)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
InChIInChI=1S/C25H21FN4O3/c26-18-3-7-20(8-4-18)30-23-11-17-13-27-28-21(17)12-22(23)29(14-25(30)9-10-33-15-25)19-5-1-16(2-6-19)24(31)32/h1-8,11-13H,9-10,14-15H2,(H,27,28)(H,31,32)
InChIKeyNOALVFBIHSZZFJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.85
Rot. Bonds3

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

4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid (PubChem CID 178011981) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid
PubChem CID178011981
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCOC3)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
InChIInChI=1S/C25H21FN4O3/c26-18-3-7-20(8-4-18)30-23-11-17-13-27-28-21(17)12-22(23)29(14-25(30)9-10-33-15-25)19-5-1-16(2-6-19)24(31)32/h1-8,11-13H,9-10,14-15H2,(H,27,28)(H,31,32)
InChIKeyNOALVFBIHSZZFJ-UHFFFAOYSA-N
XLogP4.85
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.85
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-6,3'-oxolane]-8-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid (CID 178011981) is 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCOC3)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-6,3'-oxolane]-8-yl]benzoic acid?
The InChIKey is NOALVFBIHSZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-18-3-7-20(8-4-18)30-23-11-17-13-27-28-21(17)12-22(23)29(14-25(30)9-10-33-15-25)19-5-1-16(2-6-19)24(31)32/h1-8,11-13H,9-10,14-15H2,(H,27,28)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid?
4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,3'-oxolane]-8-yl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.85, 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-6,3'-oxolane]-8-yl]benzoic acid is sourced from PubChem (CID 178011981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).