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

C23H21ClF3N3O5 — CID 68683451

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

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride (PubChem CID 68683451) has the molecular formula C23H21ClF3N3O5 and a molecular weight of 511.88 g/mol. Its IUPAC name is [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride.

Molecular Properties

• Compound Name: [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride
• PubChem CID: 68683451
• Molecular Formula: C23H21ClF3N3O5
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.11
• IUPAC Name: [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride
• SMILES: Cl.NCCC(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
• InChI: InChI=1S/C23H20F3N3O5.ClH/c24-23(25,26)18-4-2-1-3-16(18)19-9-13-5-6-14(10-17(13)21(31)28-19)29-11-15(34-22(29)32)12-33-20(30)7-8-27;/h1-6,9-10,15H,7-8,11-12,27H2,(H,28,31);1H/t15-;/m1./s1
• InChIKey: XPNCENMEOYYRGK-XFULWGLBSA-N
• XLogP: 3.85
• TPSA: 114.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride (CID 68683451) is [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride.

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

The canonical SMILES for [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride is Cl.NCCC(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.

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

The InChIKey is XPNCENMEOYYRGK-XFULWGLBSA-N. The full InChI is InChI=1S/C23H20F3N3O5.ClH/c24-23(25,26)18-4-2-1-3-16(18)19-9-13-5-6-14(10-17(13)21(31)28-19)29-11-15(34-22(29)32)12-33-20(30)7-8-27;/h1-6,9-10,15H,7-8,11-12,27H2,(H,28,31);1H/t15-;/m1./s1.

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

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride has a molecular weight of 511.88 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride is sourced from PubChem (CID 68683451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).