sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate

C25H20F3N2NaO7 — CID 158273265

About sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate

sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate (PubChem CID 158273265) has the molecular formula C25H20F3N2NaO7 and a molecular weight of 540.43 g/mol. Its IUPAC name is sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate.

Molecular Properties

• Compound Name: sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate
• PubChem CID: 158273265
• Molecular Formula: C25H20F3N2NaO7
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.11
• IUPAC Name: sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate
• SMILES: O=C([O-])CCCC(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.[Na+]
• InChI: InChI=1S/C25H21F3N2O7.Na/c26-25(27,28)19-5-2-1-4-17(19)20-10-14-8-9-15(11-18(14)23(34)29-20)30-12-16(37-24(30)35)13-36-22(33)7-3-6-21(31)32;/h1-2,4-5,8-11,16H,3,6-7,12-13H2,(H,29,34)(H,31,32);/q;+1/p-1/t16-;/m1./s1
• InChIKey: PFKGIRAYKHHNKI-PKLMIRHRSA-M
• XLogP: 0.01
• TPSA: 128.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate (CID 158273265) is sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate.

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

The canonical SMILES for sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate is O=C([O-])CCCC(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.[Na+].

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

The InChIKey is PFKGIRAYKHHNKI-PKLMIRHRSA-M. The full InChI is InChI=1S/C25H21F3N2O7.Na/c26-25(27,28)19-5-2-1-4-17(19)20-10-14-8-9-15(11-18(14)23(34)29-20)30-12-16(37-24(30)35)13-36-22(33)7-3-6-21(31)32;/h1-2,4-5,8-11,16H,3,6-7,12-13H2,(H,29,34)(H,31,32);/q;+1/p-1/t16-;/m1./s1.

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

sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate has a molecular weight of 540.43 g/mol, XLogP of 0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-oxo-5-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methoxy]pentanoate is sourced from PubChem (CID 158273265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).