[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate

C27H23F3N2O8 — CID 59520045

About [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate

[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 59520045) has the molecular formula C27H23F3N2O8 and a molecular weight of 560.48 g/mol. Its IUPAC name is [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

• Compound Name: [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
• PubChem CID: 59520045
• Molecular Formula: C27H23F3N2O8
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.14
• IUPAC Name: [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
• SMILES: CC1(C)OC(=O)[C@@H](CC(=O)OC[C@@H]2CN(c3ccc4cc(-c5ccccc5C(F)(F)F)[nH]c(=O)c4c3)C(=O)O2)O1
• InChI: InChI=1S/C27H23F3N2O8/c1-26(2)39-21(24(35)40-26)11-22(33)37-13-16-12-32(25(36)38-16)15-8-7-14-9-20(31-23(34)18(14)10-15)17-5-3-4-6-19(17)27(28,29)30/h3-10,16,21H,11-13H2,1-2H3,(H,31,34)/t16-,21+/m0/s1
• InChIKey: JWHFBJUSJVVQGO-HRAATJIYSA-N
• XLogP: 4.15
• TPSA: 124.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?

The IUPAC name of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate (CID 59520045) is [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate.

What is the SMILES notation for [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?

The canonical SMILES for [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate is CC1(C)OC(=O)[C@@H](CC(=O)OC[C@@H]2CN(c3ccc4cc(-c5ccccc5C(F)(F)F)[nH]c(=O)c4c3)C(=O)O2)O1.

What is the InChIKey of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?

The InChIKey is JWHFBJUSJVVQGO-HRAATJIYSA-N. The full InChI is InChI=1S/C27H23F3N2O8/c1-26(2)39-21(24(35)40-26)11-22(33)37-13-16-12-32(25(36)38-16)15-8-7-14-9-20(31-23(34)18(14)10-15)17-5-3-4-6-19(17)27(28,29)30/h3-10,16,21H,11-13H2,1-2H3,(H,31,34)/t16-,21+/m0/s1.

What are the key properties of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?

[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 560.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 59520045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).