2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate

C26H26F3N3O5 — CID 68681967

IUPAC2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate
SMILESCC(C)(OC(=O)CCCN)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C26H26F3N3O5/c1-25(2,37-22(33)8-5-11-30)21-14-32(24(35)36-21)16-10-9-15-12-20(31-23(34)18(15)13-16)17-6-3-4-7-19(17)26(27,28)29/h3-4,6-7,9-10,12-13,21H,5,8,11,14,30H2,1-2H3,(H,31,34)
InChIKeyZYKHPTAKSHSXAT-UHFFFAOYSA-N
MW517.50 g/mol
LogP4.60
Rot. Bonds7

About 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate

2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate (PubChem CID 68681967) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate.

Molecular Properties

Compound Name2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate
PubChem CID68681967
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate
SMILESCC(C)(OC(=O)CCCN)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C26H26F3N3O5/c1-25(2,37-22(33)8-5-11-30)21-14-32(24(35)36-21)16-10-9-15-12-20(31-23(34)18(15)13-16)17-6-3-4-7-19(17)26(27,28)29/h3-4,6-7,9-10,12-13,21H,5,8,11,14,30H2,1-2H3,(H,31,34)
InChIKeyZYKHPTAKSHSXAT-UHFFFAOYSA-N
XLogP4.60
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate
CID 68681965
2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 2-aminoacetate;hydrochloride
CID 68685121
[(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
(2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride
CID 68687521
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
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
(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682810
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate
CID 68682224
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate
CID 68684178
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride
CID 68684740
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride
CID 68682223
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-(dimethylamino)acetate;hydrochloride
CID 68682682

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate?
The IUPAC name of 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate (CID 68681967) is 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate.
What is the SMILES notation for 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate?
The canonical SMILES for 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate is CC(C)(OC(=O)CCCN)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate?
The InChIKey is ZYKHPTAKSHSXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-25(2,37-22(33)8-5-11-30)21-14-32(24(35)36-21)16-10-9-15-12-20(31-23(34)18(15)13-16)17-6-3-4-7-19(17)26(27,28)29/h3-4,6-7,9-10,12-13,21H,5,8,11,14,30H2,1-2H3,(H,31,34).
What are the key properties of 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate?
2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate has a molecular weight of 517.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate is sourced from PubChem (CID 68681967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).