magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)

C44H52F2MgN4O8 — CID 69219915

About magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)

magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate) (PubChem CID 69219915) has the molecular formula C44H52F2MgN4O8 and a molecular weight of 827.22 g/mol. Its IUPAC name is magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate).

Molecular Properties

• Compound Name: magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)
• PubChem CID: 69219915
• Molecular Formula: C44H52F2MgN4O8
• Molecular Weight: 827.22 g/mol
• Exact Mass: 826.36
• IUPAC Name: magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)
• SMILES: CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].[Mg+2]
• InChI: InChI=1S/2C22H27FN2O4.Mg/c2*1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25;/h2*4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27);/q;;+2/p-2/t2*21-;/m00./s1
• InChIKey: QSKVXSYHCJQKMW-HRQBZJEISA-L
• XLogP: 4.07
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.22
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)?

The IUPAC name of magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate) (CID 69219915) is magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate).

What is the SMILES notation for magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)?

The canonical SMILES for magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate) is CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].[Mg+2].

What is the InChIKey of magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)?

The InChIKey is QSKVXSYHCJQKMW-HRQBZJEISA-L. The full InChI is InChI=1S/2C22H27FN2O4.Mg/c2*1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25;/h2*4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27);/q;;+2/p-2/t2*21-;/m00./s1.

What are the key properties of magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)?

magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate) has a molecular weight of 827.22 g/mol, XLogP of 4.07, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate) is sourced from PubChem (CID 69219915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).