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

C24H23ClF3N3O5 — CID 68682223

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

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride (PubChem CID 68682223) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 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;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-(methylamino)propanoate;hydrochloride
• PubChem CID: 68682223
• Molecular Formula: C24H23ClF3N3O5
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.13
• IUPAC Name: [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride
• SMILES: CNCCC(=O)OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl
• InChI: InChI=1S/C24H22F3N3O5.ClH/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);1H
• InChIKey: RUPXVAAGNHECJT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	4.11
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;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-(methylamino)propanoate;hydrochloride (CID 68682223) is [2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)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-(methylamino)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-(methylamino)propanoate;hydrochloride is CNCCC(=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-(methylamino)propanoate;hydrochloride?

The InChIKey is RUPXVAAGNHECJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5.ClH/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);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-(methylamino)propanoate;hydrochloride?

[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride has a molecular weight of 525.91 g/mol, XLogP of 4.11, 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;hydrochloride is sourced from PubChem (CID 68682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).