[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride

C26H26ClF3N4O6 — CID 68686460

About [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride (PubChem CID 68686460) has the molecular formula C26H26ClF3N4O6 and a molecular weight of 582.96 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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride
• PubChem CID: 68686460
• Molecular Formula: C26H26ClF3N4O6
• Molecular Weight: 582.96 g/mol
• Exact Mass: 582.15
• IUPAC Name: [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride
• SMILES: Cl.NCCC(CC(N)=O)C(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
• InChI: InChI=1S/C26H25F3N4O6.ClH/c27-26(28,29)20-4-2-1-3-18(20)21-9-14-5-6-16(11-19(14)23(35)32-21)33-12-17(39-25(33)37)13-38-24(36)15(7-8-30)10-22(31)34;/h1-6,9,11,15,17H,7-8,10,12-13,30H2,(H2,31,34)(H,32,35);1H/t15?,17-;/m1./s1
• InChIKey: BYFBEPFTVHNLQK-PKESZJFOSA-N
• XLogP: 3.34
• TPSA: 157.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.96
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride (CID 68686460) is [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride is Cl.NCCC(CC(N)=O)C(=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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride?

The InChIKey is BYFBEPFTVHNLQK-PKESZJFOSA-N. The full InChI is InChI=1S/C26H25F3N4O6.ClH/c27-26(28,29)20-4-2-1-3-18(20)21-9-14-5-6-16(11-19(14)23(35)32-21)33-12-17(39-25(33)37)13-38-24(36)15(7-8-30)10-22(31)34;/h1-6,9,11,15,17H,7-8,10,12-13,30H2,(H2,31,34)(H,32,35);1H/t15?,17-;/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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride?

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride has a molecular weight of 582.96 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 68686460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).