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

C24H23ClF3N3O5 — CID 68685121

IUPAC2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 2-aminoacetate;hydrochloride
SMILESCC(C)(OC(=O)CN)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl
InChIInChI=1S/C24H22F3N3O5.ClH/c1-23(2,35-20(31)11-28)19-12-30(22(33)34-19)14-8-7-13-9-18(29-21(32)16(13)10-14)15-5-3-4-6-17(15)24(25,26)27;/h3-10,19H,11-12,28H2,1-2H3,(H,29,32);1H
InChIKeyBYFMTVGDSOUTPX-UHFFFAOYSA-N
MW525.91 g/mol
LogP4.24
Rot. Bonds5

About 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

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 (PubChem CID 68685121) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 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 2-aminoacetate;hydrochloride.

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 2-aminoacetate;hydrochloride
PubChem CID68685121
Molecular FormulaC24H23ClF3N3O5
Molecular Weight525.91 g/mol
Exact Mass525.13
IUPAC Name2-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propan-2-yl 2-aminoacetate;hydrochloride
SMILESCC(C)(OC(=O)CN)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl
InChIInChI=1S/C24H22F3N3O5.ClH/c1-23(2,35-20(31)11-28)19-12-30(22(33)34-19)14-8-7-13-9-18(29-21(32)16(13)10-14)15-5-3-4-6-17(15)24(25,26)27;/h3-10,19H,11-12,28H2,1-2H3,(H,29,32);1H
InChIKeyBYFMTVGDSOUTPX-UHFFFAOYSA-N
XLogP4.24
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.91
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 2-aminoacetate;hydrochloride?
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 2-aminoacetate;hydrochloride (CID 68685121) is 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.
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 2-aminoacetate;hydrochloride?
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 2-aminoacetate;hydrochloride is CC(C)(OC(=O)CN)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl.
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 2-aminoacetate;hydrochloride?
The InChIKey is BYFMTVGDSOUTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5.ClH/c1-23(2,35-20(31)11-28)19-12-30(22(33)34-19)14-8-7-13-9-18(29-21(32)16(13)10-14)15-5-3-4-6-17(15)24(25,26)27;/h3-10,19H,11-12,28H2,1-2H3,(H,29,32);1H.
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 2-aminoacetate;hydrochloride?
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 has a molecular weight of 525.91 g/mol, XLogP of 4.24, 5 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 2-aminoacetate;hydrochloride is sourced from PubChem (CID 68685121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).