4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C25H33FN4O5 — CID 118321068

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

4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 118321068) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
• PubChem CID: 118321068
• Molecular Formula: C25H33FN4O5
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.24
• IUPAC Name: 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
• SMILES: COC(=O)N1c2ccc(C(CN)CNCC(C)(C)O)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
• InChI: InChI=1S/C25H33FN4O5/c1-16-14-29(23(31)35-20-8-6-19(26)7-9-20)22-11-17(5-10-21(22)30(16)24(32)34-4)18(12-27)13-28-15-25(2,3)33/h5-11,16,18,28,33H,12-15,27H2,1-4H3/t16-,18?/m0/s1
• InChIKey: QOLGOIDVUPYLDK-ATNAJCNCSA-N
• XLogP: 3.21
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 118321068) is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-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-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The canonical SMILES for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C(CN)CNCC(C)(C)O)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-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The InChIKey is QOLGOIDVUPYLDK-ATNAJCNCSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-16-14-29(23(31)35-20-8-6-19(26)7-9-20)22-11-17(5-10-21(22)30(16)24(32)34-4)18(12-27)13-28-15-25(2,3)33/h5-11,16,18,28,33H,12-15,27H2,1-4H3/t16-,18?/m0/s1.

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

4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 488.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 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-amino-3-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118321068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).