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

C25H25ClF3N3O5 — CID 68684740

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

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride (PubChem CID 68684740) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 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;hydrochloride.

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;hydrochloride
• PubChem CID: 68684740
• Molecular Formula: C25H25ClF3N3O5
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.14
• IUPAC Name: [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride
• SMILES: CN(C)CCC(=O)OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl
• InChI: InChI=1S/C25H24F3N3O5.ClH/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);1H
• InChIKey: JCCZDYQSOVAIFF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 91.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	4.46
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;hydrochloride?

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;hydrochloride (CID 68684740) is [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride.

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;hydrochloride?

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;hydrochloride is CN(C)CCC(=O)OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl.

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;hydrochloride?

The InChIKey is JCCZDYQSOVAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5.ClH/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);1H.

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;hydrochloride?

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride has a molecular weight of 539.94 g/mol, XLogP of 4.46, 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;hydrochloride is sourced from PubChem (CID 68684740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).