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

C25H24F3N3O5 — CID 68684178

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

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate (PubChem CID 68684178) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 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-(dimethylamino)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-(dimethylamino)propanoate
• PubChem CID: 68684178
• Molecular Formula: C25H24F3N3O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate
• SMILES: CN(C)CCC(=O)OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
• InChI: InChI=1S/C25H24F3N3O5/c1-30(2)10-9-22(32)35-14-17-13-31(24(34)36-17)16-8-7-15-11-21(29-23(33)19(15)12-16)18-5-3-4-6-20(18)25(26,27)28/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,29,33)
• InChIKey: TWEVNVAILLKUCB-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 91.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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-(dimethylamino)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-(dimethylamino)propanoate (CID 68684178) is [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)propanoate is CN(C)CCC(=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-(dimethylamino)propanoate?

The InChIKey is TWEVNVAILLKUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-30(2)10-9-22(32)35-14-17-13-31(24(34)36-17)16-8-7-15-11-21(29-23(33)19(15)12-16)18-5-3-4-6-20(18)25(26,27)28/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,29,33).

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-(dimethylamino)propanoate?

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate has a molecular weight of 503.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 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-(dimethylamino)propanoate is sourced from PubChem (CID 68684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).