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

C26H23FN4O2 — CID 178012108

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

4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid (PubChem CID 178012108) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid
• PubChem CID: 178012108
• Molecular Formula: C26H23FN4O2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.18
• IUPAC Name: 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CCCC3)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
• InChI: InChI=1S/C26H23FN4O2/c27-19-5-9-21(10-6-19)31-24-13-18-15-28-29-22(18)14-23(24)30(16-26(31)11-1-2-12-26)20-7-3-17(4-8-20)25(32)33/h3-10,13-15H,1-2,11-12,16H2,(H,28,29)(H,32,33)
• InChIKey: MHAXHPBXOIWBPB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid?

The IUPAC name of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid (CID 178012108) is 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid.

What is the SMILES notation for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid?

The canonical SMILES for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCCC3)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-6,1'-cyclopentane]-8-yl]benzoic acid?

The InChIKey is MHAXHPBXOIWBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c27-19-5-9-21(10-6-19)31-24-13-18-15-28-29-22(18)14-23(24)30(16-26(31)11-1-2-12-26)20-7-3-17(4-8-20)25(32)33/h3-10,13-15H,1-2,11-12,16H2,(H,28,29)(H,32,33).

What are the key properties of 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid?

4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid is sourced from PubChem (CID 178012108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).