(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

C31H26BrNO3 — CID 98140524

IUPAC(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
SMILESCC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12
InChIInChI=1S/C31H26BrNO3/c1-3-30-23(19-12-7-5-8-13-19)24(20-14-9-6-10-15-20)31(4-2,29(30)36)26-25(30)27(34)33(28(26)35)22-17-11-16-21(32)18-22/h5-18,25-26H,3-4H2,1-2H3/t25-,26-,30-,31-/m0/s1
InChIKeyQUOFPDGSFBKQJG-XGFDYLOESA-N
MW540.46 g/mol
LogP6.55
Rot. Bonds5

About (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

(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 (PubChem CID 98140524) has the molecular formula C31H26BrNO3 and a molecular weight of 540.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98140524
Molecular FormulaC31H26BrNO3
Molecular Weight540.46 g/mol
Exact Mass539.11
IUPAC Name(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
SMILESCC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12
InChIInChI=1S/C31H26BrNO3/c1-3-30-23(19-12-7-5-8-13-19)24(20-14-9-6-10-15-20)31(4-2,29(30)36)26-25(30)27(34)33(28(26)35)22-17-11-16-21(32)18-22/h5-18,25-26H,3-4H2,1-2H3/t25-,26-,30-,31-/m0/s1
InChIKeyQUOFPDGSFBKQJG-XGFDYLOESA-N
XLogP6.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 56.55
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is QUOFPDGSFBKQJG-XGFDYLOESA-N. The full InChI is InChI=1S/C31H26BrNO3/c1-3-30-23(19-12-7-5-8-13-19)24(20-14-9-6-10-15-20)31(4-2,29(30)36)26-25(30)27(34)33(28(26)35)22-17-11-16-21(32)18-22/h5-18,25-26H,3-4H2,1-2H3/t25-,26-,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.46 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98140524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).