dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

C24H20F3NO5 — CID 102490360

IUPACdimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(C(F)(F)F)OC2c3ccccc3C=C(C)N12
InChIInChI=1S/C24H20F3NO5/c1-14-13-15-9-7-8-12-17(15)20-28(14)19(22(30)32-3)18(21(29)31-2)23(33-20,24(25,26)27)16-10-5-4-6-11-16/h4-13,20H,1-3H3
InChIKeyOEQNZZLIMNYXEY-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.45
Rot. Bonds3

About dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 102490360) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID102490360
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Namedimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(C(F)(F)F)OC2c3ccccc3C=C(C)N12
InChIInChI=1S/C24H20F3NO5/c1-14-13-15-9-7-8-12-17(15)20-28(14)19(22(30)32-3)18(21(29)31-2)23(33-20,24(25,26)27)16-10-5-4-6-11-16/h4-13,20H,1-3H3
InChIKeyOEQNZZLIMNYXEY-UHFFFAOYSA-N
XLogP4.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490353
dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate
CID 16726128
dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
CID 132509270
dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
CID 102107633
methyl 2-hydroxy-1-(methoxycarbonylamino)-5-methyl-3,3-diphenyl-2H-pyrrole-4-carboxylate
CID 11036338
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
tetramethyl 6,8,9a-trimethylquinolizine-1,2,3,4-tetracarboxylate
CID 102437181
methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate
CID 10424921
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 132961918

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 102490360) is dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)(C(F)(F)F)OC2c3ccccc3C=C(C)N12.
What is the InChIKey of dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is OEQNZZLIMNYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-14-13-15-9-7-8-12-17(15)20-28(14)19(22(30)32-3)18(21(29)31-2)23(33-20,24(25,26)27)16-10-5-4-6-11-16/h4-13,20H,1-3H3.
What are the key properties of dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 459.42 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 102490360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).