4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H22BrNO2 — CID 71675588

IUPAC4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4CC(C(c5ccccc5)=C4c4ccccc4)C3C2=O)c(Br)c1
InChIInChI=1S/C28H22BrNO2/c1-16-12-13-22(21(29)14-16)30-27(31)25-19-15-20(26(25)28(30)32)24(18-10-6-3-7-11-18)23(19)17-8-4-2-5-9-17/h2-14,19-20,25-26H,15H2,1H3
InChIKeyUCDIISSXYGORFK-UHFFFAOYSA-N
MW484.39 g/mol
LogP6.12
Rot. Bonds3

About 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 71675588) has the molecular formula C28H22BrNO2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID71675588
Molecular FormulaC28H22BrNO2
Molecular Weight484.39 g/mol
Exact Mass483.08
IUPAC Name4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4CC(C(c5ccccc5)=C4c4ccccc4)C3C2=O)c(Br)c1
InChIInChI=1S/C28H22BrNO2/c1-16-12-13-22(21(29)14-16)30-27(31)25-19-15-20(26(25)28(30)32)24(18-10-6-3-7-11-18)23(19)17-8-4-2-5-9-17/h2-14,19-20,25-26H,15H2,1H3
InChIKeyUCDIISSXYGORFK-UHFFFAOYSA-N
XLogP6.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3140663
3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione
CID 3848173
2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide
CID 163136854
(2R,6S,8S,12R)-4,10-bis(2-bromo-4-methylphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 163123067
(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163148165
(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11894366
4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341
(3aR,3bS,9aS,9bR)-2-(2,4-dimethylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7072833
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 71675588) is 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(N2C(=O)C3C4CC(C(c5ccccc5)=C4c4ccccc4)C3C2=O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UCDIISSXYGORFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO2/c1-16-12-13-22(21(29)14-16)30-27(31)25-19-15-20(26(25)28(30)32)24(18-10-6-3-7-11-18)23(19)17-8-4-2-5-9-17/h2-14,19-20,25-26H,15H2,1H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 484.39 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 71675588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).