diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

C25H22F3NO5 — CID 102490357

IUPACdiethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)(C(F)(F)F)OC2c3ccccc3C=CN12
InChIInChI=1S/C25H22F3NO5/c1-3-32-22(30)19-20(23(31)33-4-2)29-15-14-16-10-8-9-13-18(16)21(29)34-24(19,25(26,27)28)17-11-6-5-7-12-17/h5-15,21H,3-4H2,1-2H3
InChIKeyRHTTZTPDRCOHPT-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.84
Rot. Bonds5

About diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 102490357) has the molecular formula C25H22F3NO5 and a molecular weight of 473.45 g/mol. Its IUPAC name is diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID102490357
Molecular FormulaC25H22F3NO5
Molecular Weight473.45 g/mol
Exact Mass473.15
IUPAC Namediethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)(C(F)(F)F)OC2c3ccccc3C=CN12
InChIInChI=1S/C25H22F3NO5/c1-3-32-22(30)19-20(23(31)33-4-2)29-15-14-16-10-8-9-13-18(16)21(29)34-24(19,25(26,27)28)17-11-6-5-7-12-17/h5-15,21H,3-4H2,1-2H3
InChIKeyRHTTZTPDRCOHPT-UHFFFAOYSA-N
XLogP4.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 3-[4-(trifluoromethyl)phenyl]-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
CID 101843356
dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135003780
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
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
Methyl 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3-carboxylate
CID 129707185
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 102490357) is diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)(C(F)(F)F)OC2c3ccccc3C=CN12.
What is the InChIKey of diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is RHTTZTPDRCOHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5/c1-3-32-22(30)19-20(23(31)33-4-2)29-15-14-16-10-8-9-13-18(16)21(29)34-24(19,25(26,27)28)17-11-6-5-7-12-17/h5-15,21H,3-4H2,1-2H3.
What are the key properties of diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 473.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 102490357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).