4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C25H31FN4O5 — CID 118080896

About 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 118080896) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
• PubChem CID: 118080896
• Molecular Formula: C25H31FN4O5
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.23
• IUPAC Name: 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
• SMILES: COC(=O)N1c2ccc(C3CNN(C(C)(C)CO)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
• InChI: InChI=1S/C25H31FN4O5/c1-16-13-28(23(32)35-20-8-6-19(26)7-9-20)22-11-17(5-10-21(22)30(16)24(33)34-4)18-12-27-29(14-18)25(2,3)15-31/h5-11,16,18,27,31H,12-15H2,1-4H3/t16-,18?/m0/s1
• InChIKey: JNSVOFAFNNRTHE-ATNAJCNCSA-N
• XLogP: 3.48
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 118080896) is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

What is the SMILES notation for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The canonical SMILES for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C3CNN(C(C)(C)CO)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C.

What is the InChIKey of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The InChIKey is JNSVOFAFNNRTHE-ATNAJCNCSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-16-13-28(23(32)35-20-8-6-19(26)7-9-20)22-11-17(5-10-21(22)30(16)24(33)34-4)18-12-27-29(14-18)25(2,3)15-31/h5-11,16,18,27,31H,12-15H2,1-4H3/t16-,18?/m0/s1.

What are the key properties of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 486.54 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118080896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).