(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C25H25F3N2O6 — CID 11855766

About (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 11855766) has the molecular formula C25H25F3N2O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
• PubChem CID: 11855766
• Molecular Formula: C25H25F3N2O6
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
• SMILES: COCCOCCOC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
• InChI: InChI=1S/C25H25F3N2O6/c1-33-8-9-34-10-11-35-15-18-14-30(24(32)36-18)17-7-6-16-12-22(29-23(31)20(16)13-17)19-4-2-3-5-21(19)25(26,27)28/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,29,31)/t18-/m1/s1
• InChIKey: DXDDTYSLGSTAJT-GOSISDBHSA-N
• XLogP: 4.22
• TPSA: 90.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 11855766) is (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is COCCOCCOC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.

What is the InChIKey of (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

The InChIKey is DXDDTYSLGSTAJT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25F3N2O6/c1-33-8-9-34-10-11-35-15-18-14-30(24(32)36-18)17-7-6-16-12-22(29-23(31)20(16)13-17)19-4-2-3-5-21(19)25(26,27)28/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,29,31)/t18-/m1/s1.

What are the key properties of (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 506.48 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11855766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).