dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

C21H20F3NO6 — CID 135003780

IUPACdimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCO/C=C/C1(C(F)(F)F)OC2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H20F3NO6/c1-4-30-12-10-20(21(22,23)24)15(18(26)28-2)16(19(27)29-3)25-11-9-13-7-5-6-8-14(13)17(25)31-20/h5-12,17H,4H2,1-3H3/b12-10+
InChIKeyOZOSLVDPFYFBCU-ZRDIBKRKSA-N
MW439.39 g/mol
LogP3.45
Rot. Bonds5

About dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 135003780) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID135003780
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Namedimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCO/C=C/C1(C(F)(F)F)OC2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H20F3NO6/c1-4-30-12-10-20(21(22,23)24)15(18(26)28-2)16(19(27)29-3)25-11-9-13-7-5-6-8-14(13)17(25)31-20/h5-12,17H,4H2,1-3H3/b12-10+
InChIKeyOZOSLVDPFYFBCU-ZRDIBKRKSA-N
XLogP3.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate with MolForge

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Related Compounds

diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490357
dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135002709
Dimethyl 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 129707268
dimethyl (2S,11bR)-1',4'-dimethyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,3'-cyclohexa-1,4-diene]-3,4-dicarboxylate
CID 101223138
dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate
CID 101223141
dimethyl (11bR)-1',3'-ditert-butyl-5'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,6'-cyclohexa-1,3-diene]-3,4-dicarboxylate
CID 101223142
2-Ethyl 3,4-dimethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3,4-tricarboxylate
CID 129732350
Triethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3,4-tricarboxylate
CID 129732408
2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate
CID 134839500
diethyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135004837
Di(tert-butyl) 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 139216629
dibutyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 139216630

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 135003780) is dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is CCO/C=C/C1(C(F)(F)F)OC2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is OZOSLVDPFYFBCU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H20F3NO6/c1-4-30-12-10-20(21(22,23)24)15(18(26)28-2)16(19(27)29-3)25-11-9-13-7-5-6-8-14(13)17(25)31-20/h5-12,17H,4H2,1-3H3/b12-10+.
What are the key properties of dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 439.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 135003780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).