[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate

C24H22F3N3O5 — CID 68682224

About [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate (PubChem CID 68682224) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate.

Molecular Properties

• Compound Name: [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate
• PubChem CID: 68682224
• Molecular Formula: C24H22F3N3O5
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.15
• IUPAC Name: [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate
• SMILES: CNCCC(=O)OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
• InChI: InChI=1S/C24H22F3N3O5/c1-28-9-8-21(31)34-13-16-12-30(23(33)35-16)15-7-6-14-10-20(29-22(32)18(14)11-15)17-4-2-3-5-19(17)24(25,26)27/h2-7,10-11,16,28H,8-9,12-13H2,1H3,(H,29,32)
• InChIKey: CKOCLIHEUDWGLZ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate?

The IUPAC name of [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate (CID 68682224) is [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate.

What is the SMILES notation for [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate?

The canonical SMILES for [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate is CNCCC(=O)OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.

What is the InChIKey of [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate?

The InChIKey is CKOCLIHEUDWGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-28-9-8-21(31)34-13-16-12-30(23(33)35-16)15-7-6-14-10-20(29-22(32)18(14)11-15)17-4-2-3-5-19(17)24(25,26)27/h2-7,10-11,16,28H,8-9,12-13H2,1H3,(H,29,32).

What are the key properties of [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate?

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate has a molecular weight of 489.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate is sourced from PubChem (CID 68682224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).