ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate

C20H16F3NO6S — CID 21490823

IUPACethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2cccc(S(=O)(=O)C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H16F3NO6S/c1-2-30-19(27)16-14-8-3-4-9-15(14)17(25)24(18(16)26)11-12-6-5-7-13(10-12)31(28,29)20(21,22)23/h3-10,16H,2,11H2,1H3
InChIKeyOZZVJHQACXVFFG-UHFFFAOYSA-N
MW455.41 g/mol
LogP2.81
Rot. Bonds5

About ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate

ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate (PubChem CID 21490823) has the molecular formula C20H16F3NO6S and a molecular weight of 455.41 g/mol. Its IUPAC name is ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
PubChem CID21490823
Molecular FormulaC20H16F3NO6S
Molecular Weight455.41 g/mol
Exact Mass455.07
IUPAC Nameethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2cccc(S(=O)(=O)C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H16F3NO6S/c1-2-30-19(27)16-14-8-3-4-9-15(14)17(25)24(18(16)26)11-12-6-5-7-13(10-12)31(28,29)20(21,22)23/h3-10,16H,2,11H2,1H3
InChIKeyOZZVJHQACXVFFG-UHFFFAOYSA-N
XLogP2.81
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate (CID 21490823) is ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(Cc2cccc(S(=O)(=O)C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
The InChIKey is OZZVJHQACXVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO6S/c1-2-30-19(27)16-14-8-3-4-9-15(14)17(25)24(18(16)26)11-12-6-5-7-13(10-12)31(28,29)20(21,22)23/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate has a molecular weight of 455.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).