4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C21H25FN4O4 — CID 118080923

IUPAC4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C(CN)CN)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C21H25FN4O4/c1-13-12-25(20(27)30-17-6-4-16(22)5-7-17)19-9-14(15(10-23)11-24)3-8-18(19)26(13)21(28)29-2/h3-9,13,15H,10-12,23-24H2,1-2H3/t13-/m0/s1
InChIKeyGLZMXLBHZDANDQ-ZDUSSCGKSA-N
MW416.45 g/mol
LogP2.81
Rot. Bonds4

About 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 118080923) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID118080923
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C(CN)CN)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C21H25FN4O4/c1-13-12-25(20(27)30-17-6-4-16(22)5-7-17)19-9-14(15(10-23)11-24)3-8-18(19)26(13)21(28)29-2/h3-9,13,15H,10-12,23-24H2,1-2H3/t13-/m0/s1
InChIKeyGLZMXLBHZDANDQ-ZDUSSCGKSA-N
XLogP2.81
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 118080923) is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-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-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C(CN)CN)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is GLZMXLBHZDANDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-13-12-25(20(27)30-17-6-4-16(22)5-7-17)19-9-14(15(10-23)11-24)3-8-18(19)26(13)21(28)29-2/h3-9,13,15H,10-12,23-24H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 416.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-(1,3-diaminopropan-2-yl)-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118080923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).