diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

C27H28F3NO5 — CID 162400619

IUPACdiethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(C(F)(F)F)ccc2[C@H](C)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C27H28F3NO5/c1-4-35-24(33)26(25(34)36-5-2)21-13-18(27(28,29)30)11-12-19(21)16(3)20-15-31(23(32)22(20)26)14-17-9-7-6-8-10-17/h6-13,16,20,22H,4-5,14-15H2,1-3H3/t16-,20-,22-/m0/s1
InChIKeyHPZUAYMDCPVCLI-BUKVSMQUSA-N
MW503.52 g/mol
LogP4.46
Rot. Bonds6

About diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 162400619) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
PubChem CID162400619
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Namediethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(C(F)(F)F)ccc2[C@H](C)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C27H28F3NO5/c1-4-35-24(33)26(25(34)36-5-2)21-13-18(27(28,29)30)11-12-19(21)16(3)20-15-31(23(32)22(20)26)14-17-9-7-6-8-10-17/h6-13,16,20,22H,4-5,14-15H2,1-3H3/t16-,20-,22-/m0/s1
InChIKeyHPZUAYMDCPVCLI-BUKVSMQUSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-1,3-dioxo-7-(trifluoromethyl)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylate
CID 25227658
diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate
CID 177439326
diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
CID 162400623
diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
CID 177495712
diethyl (3aS,9S,9aS)-2-benzyl-6-fluoro-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
CID 177520221
ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 67574518
Ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 67574521
ethyl (2R,3R)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 67574524
(17-Benzyl-19-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl acetate
CID 167346292
[(14Z,16Z)-11-benzyl-9-methyl-18-methylidene-10,12-dioxo-11-azatetracyclo[6.5.5.02,7.09,13]octadeca-2,4,6,14,16-pentaen-1-yl]methyl acetate
CID 169619729
methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate
CID 102353770
methyl (3aS,9aR)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate
CID 102353771

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The IUPAC name of diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 162400619) is diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The canonical SMILES for diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2cc(C(F)(F)F)ccc2[C@H](C)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The InChIKey is HPZUAYMDCPVCLI-BUKVSMQUSA-N. The full InChI is InChI=1S/C27H28F3NO5/c1-4-35-24(33)26(25(34)36-5-2)21-13-18(27(28,29)30)11-12-19(21)16(3)20-15-31(23(32)22(20)26)14-17-9-7-6-8-10-17/h6-13,16,20,22H,4-5,14-15H2,1-3H3/t16-,20-,22-/m0/s1.
What are the key properties of diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 503.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 162400619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).