1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C32H28FNO3 — CID 11835724

IUPAC1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(Cc3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C32H28FNO3/c1-3-31-24(21-11-7-5-8-12-21)25(22-13-9-6-10-14-22)32(4-2,30(31)37)27-26(31)28(35)34(29(27)36)19-20-15-17-23(33)18-16-20/h5-18,26-27H,3-4,19H2,1-2H3
InChIKeyRJDZMHGJZJMGTR-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.93
Rot. Bonds6

About 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 11835724) has the molecular formula C32H28FNO3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID11835724
Molecular FormulaC32H28FNO3
Molecular Weight493.58 g/mol
Exact Mass493.21
IUPAC Name1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(Cc3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C32H28FNO3/c1-3-31-24(21-11-7-5-8-12-21)25(22-13-9-6-10-14-22)32(4-2,30(31)37)27-26(31)28(35)34(29(27)36)19-20-15-17-23(33)18-16-20/h5-18,26-27H,3-4,19H2,1-2H3
InChIKeyRJDZMHGJZJMGTR-UHFFFAOYSA-N
XLogP5.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.93
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'}

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Related Compounds

2-benzyl-4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2833385
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
2-benzyl-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900942
2-(4-fluorobenzyl)-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 2894608
4-[4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl]-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 172442572
(1S,4R,5R,6S)-1'-benzyl-6-(4-fluorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 132545660
N,N-dibenzyl-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-4-carboxamide
CID 2921356
rel-(3aR,4R,7S,7aS)-2-benzylhexahydro-1H-4,7-methanoisoindole-1,3,8-trione
CID 639350
2-[(4-Fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2857276
1,7-Diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 2884559
4-[(4-Fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3481084

Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 11835724) is 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(Cc3ccc(F)cc3)C(=O)C12.
What is the InChIKey of 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is RJDZMHGJZJMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO3/c1-3-31-24(21-11-7-5-8-12-21)25(22-13-9-6-10-14-22)32(4-2,30(31)37)27-26(31)28(35)34(29(27)36)19-20-15-17-23(33)18-16-20/h5-18,26-27H,3-4,19H2,1-2H3.
What are the key properties of 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 493.58 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-4-[(4-fluorophenyl)methyl]-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 11835724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).