carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate

C21H14F3N3O6 — CID 90880726

IUPACcarbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate
SMILESNC(=O)OC(=O)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C21H14F3N3O6/c22-21(23,24)14-4-2-1-3-12(14)15-7-10-5-6-11(8-13(10)17(28)26-15)27-9-16(32-20(27)31)18(29)33-19(25)30/h1-8,16H,9H2,(H2,25,30)(H,26,28)
InChIKeyNKCJJGSBVAEREK-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.16
Rot. Bonds3

About carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate

carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate (PubChem CID 90880726) has the molecular formula C21H14F3N3O6 and a molecular weight of 461.35 g/mol. Its IUPAC name is carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate
PubChem CID90880726
Molecular FormulaC21H14F3N3O6
Molecular Weight461.35 g/mol
Exact Mass461.08
IUPAC Namecarbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate
SMILESNC(=O)OC(=O)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C21H14F3N3O6/c22-21(23,24)14-4-2-1-3-12(14)15-7-10-5-6-11(8-13(10)17(28)26-15)27-9-16(32-20(27)31)18(29)33-19(25)30/h1-8,16H,9H2,(H2,25,30)(H,26,28)
InChIKeyNKCJJGSBVAEREK-UHFFFAOYSA-N
XLogP3.16
TPSA131.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate?
The IUPAC name of carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate (CID 90880726) is carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate is NC(=O)OC(=O)C1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate?
The InChIKey is NKCJJGSBVAEREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O6/c22-21(23,24)14-4-2-1-3-12(14)15-7-10-5-6-11(8-13(10)17(28)26-15)27-9-16(32-20(27)31)18(29)33-19(25)30/h1-8,16H,9H2,(H2,25,30)(H,26,28).
What are the key properties of carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate?
carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate has a molecular weight of 461.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 90880726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).