(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C31H24F3NO3 — CID 1275195

IUPAC(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C31H24F3NO3/c1-3-30-23(19-13-8-5-9-14-19)22(18-11-6-4-7-12-18)29(2,28(30)38)24-25(30)27(37)35(26(24)36)21-16-10-15-20(17-21)31(32,33)34/h4-17,24-25H,3H2,1-2H3/t24-,25+,29-,30+/m0/s1
InChIKeyMAQZMAJCEYYOED-XLHSGLJYSA-N
MW515.53 g/mol
LogP6.42
Rot. Bonds4

About (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 1275195) has the molecular formula C31H24F3NO3 and a molecular weight of 515.53 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID1275195
Molecular FormulaC31H24F3NO3
Molecular Weight515.53 g/mol
Exact Mass515.17
IUPAC Name(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C31H24F3NO3/c1-3-30-23(19-13-8-5-9-14-19)22(18-11-6-4-7-12-18)29(2,28(30)38)24-25(30)27(37)35(26(24)36)21-16-10-15-20(17-21)31(32,33)34/h4-17,24-25H,3H2,1-2H3/t24-,25+,29-,30+/m0/s1
InChIKeyMAQZMAJCEYYOED-XLHSGLJYSA-N
XLogP6.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6S,7S)-4-(3-bromophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497684
(1R,2R,6R,7R)-4-(3-bromophenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98140524
(1S,2R,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266907
(1S,2S,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266906
(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99651282
(15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1275727
(1S,2R,6S,7R)-4-(3-chloro-4-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2244496
(1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98688236
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
(1S,2S,6R,7R)-4-cyclohexyl-1-ethyl-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40817168
(1R,2R,6R,7R)-1,7-dimethyl-4-(3-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152672
(1R,2S,6R,7R)-1,7-diethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118950

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 1275195) is (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is MAQZMAJCEYYOED-XLHSGLJYSA-N. The full InChI is InChI=1S/C31H24F3NO3/c1-3-30-23(19-13-8-5-9-14-19)22(18-11-6-4-7-12-18)29(2,28(30)38)24-25(30)27(37)35(26(24)36)21-16-10-15-20(17-21)31(32,33)34/h4-17,24-25H,3H2,1-2H3/t24-,25+,29-,30+/m0/s1.
What are the key properties of (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 515.53 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 1275195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).