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

C23H18F3NO5 — CID 102490353

IUPACdimethyl 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=CN12
InChIInChI=1S/C23H18F3NO5/c1-30-20(28)17-18(21(29)31-2)27-13-12-14-8-6-7-11-16(14)19(27)32-22(17,23(24,25)26)15-9-4-3-5-10-15/h3-13,19H,1-2H3
InChIKeySJEGMYPONWQRCF-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.06
Rot. Bonds3

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

dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 102490353) has the molecular formula C23H18F3NO5 and a molecular weight of 445.39 g/mol. Its IUPAC name is dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID102490353
Molecular FormulaC23H18F3NO5
Molecular Weight445.39 g/mol
Exact Mass445.11
IUPAC Namedimethyl 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=CN12
InChIInChI=1S/C23H18F3NO5/c1-30-20(28)17-18(21(29)31-2)27-13-12-14-8-6-7-11-16(14)19(27)32-22(17,23(24,25)26)15-9-4-3-5-10-15/h3-13,19H,1-2H3
InChIKeySJEGMYPONWQRCF-UHFFFAOYSA-N
XLogP4.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490360
dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate
CID 16726128
dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
CID 102107633
dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
CID 132509270
trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
CID 10836541
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 2-hydroxy-1-(methoxycarbonylamino)-5-methyl-3,3-diphenyl-2H-pyrrole-4-carboxylate
CID 11036338
1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate
CID 102300266
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
CID 139227661
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate
CID 10424921

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 102490353) is dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 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=CN12.
What is the InChIKey of dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is SJEGMYPONWQRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5/c1-30-20(28)17-18(21(29)31-2)27-13-12-14-8-6-7-11-16(14)19(27)32-22(17,23(24,25)26)15-9-4-3-5-10-15/h3-13,19H,1-2H3.
What are the key properties of dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 445.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 102490353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).