1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C31H26FNO3 — CID 2884559

IUPAC1,7-diethyl-4-(2-fluorophenyl)-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(c3ccccc3F)C(=O)C12
InChIInChI=1S/C31H26FNO3/c1-3-30-23(19-13-7-5-8-14-19)24(20-15-9-6-10-16-20)31(4-2,29(30)36)26-25(30)27(34)33(28(26)35)22-18-12-11-17-21(22)32/h5-18,25-26H,3-4H2,1-2H3
InChIKeyDVHOLFIMQUBUPJ-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.93
Rot. Bonds5

About 1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 2884559) has the molecular formula C31H26FNO3 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID2884559
Molecular FormulaC31H26FNO3
Molecular Weight479.55 g/mol
Exact Mass479.19
IUPAC Name1,7-diethyl-4-(2-fluorophenyl)-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(c3ccccc3F)C(=O)C12
InChIInChI=1S/C31H26FNO3/c1-3-30-23(19-13-7-5-8-14-19)24(20-15-9-6-10-16-20)31(4-2,29(30)36)26-25(30)27(34)33(28(26)35)22-18-12-11-17-21(22)32/h5-18,25-26H,3-4H2,1-2H3
InChIKeyDVHOLFIMQUBUPJ-UHFFFAOYSA-N
XLogP5.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
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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Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-4-(2-fluorophenyl)-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-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 2884559) is 1,7-diethyl-4-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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(c3ccccc3F)C(=O)C12.
What is the InChIKey of 1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is DVHOLFIMQUBUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO3/c1-3-30-23(19-13-7-5-8-14-19)24(20-15-9-6-10-16-20)31(4-2,29(30)36)26-25(30)27(34)33(28(26)35)22-18-12-11-17-21(22)32/h5-18,25-26H,3-4H2,1-2H3.
What are the key properties of 1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 479.55 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 2884559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).