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

C19H14F3NO4 — CID 10362213

IUPACmethyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H14F3NO4/c1-27-18(26)15-13-7-2-3-8-14(13)16(24)23(17(15)25)10-11-5-4-6-12(9-11)19(20,21)22/h2-9,15H,10H2,1H3
InChIKeyNNUJBUJJRFMRBD-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.14
Rot. Bonds3

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

methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate (PubChem CID 10362213) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
PubChem CID10362213
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Namemethyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H14F3NO4/c1-27-18(26)15-13-7-2-3-8-14(13)16(24)23(17(15)25)10-11-5-4-6-12(9-11)19(20,21)22/h2-9,15H,10H2,1H3
InChIKeyNNUJBUJJRFMRBD-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1,3-dioxo-2-[[3-(trifluoromethyl)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 methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate (CID 10362213) is methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
The InChIKey is NNUJBUJJRFMRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-27-18(26)15-13-7-2-3-8-14(13)16(24)23(17(15)25)10-11-5-4-6-12(9-11)19(20,21)22/h2-9,15H,10H2,1H3.
What are the key properties of methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate?
methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10362213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).