(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C20H15F3N2O4 — CID 11853672

IUPAC(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(27)24-17)25-9-13(10-26)29-19(25)28/h1-8,13,26H,9-10H2,(H,24,27)/t13-/m0/s1
InChIKeyFBZDYLQFPLNXOA-ZDUSSCGKSA-N
MW404.34 g/mol
LogP3.53
Rot. Bonds3

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

(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 11853672) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID11853672
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(27)24-17)25-9-13(10-26)29-19(25)28/h1-8,13,26H,9-10H2,(H,24,27)/t13-/m0/s1
InChIKeyFBZDYLQFPLNXOA-ZDUSSCGKSA-N
XLogP3.53
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 11853672) is (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1O[C@H](CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is FBZDYLQFPLNXOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(27)24-17)25-9-13(10-26)29-19(25)28/h1-8,13,26H,9-10H2,(H,24,27)/t13-/m0/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 404.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11853672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).