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

C26H26F3N3O5 — CID 68681965

IUPAC2-[(5S)-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)[C@@H]1CN(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)/t21-/m0/s1
InChIKeyZYKHPTAKSHSXAT-NRFANRHFSA-N
MW517.50 g/mol
LogP4.60
Rot. Bonds7

About 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

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 (PubChem CID 68681965) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 4-aminobutanoate
PubChem CID68681965
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name2-[(5S)-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)[C@@H]1CN(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)/t21-/m0/s1
InChIKeyZYKHPTAKSHSXAT-NRFANRHFSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(OC(=O)CCCN)[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is ZYKHPTAKSHSXAT-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of 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?
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 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-[(5S)-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 68681965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).