8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H15Br2NO4 — CID 85387937

IUPAC8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC1(OC)C2C(Br)=C(Br)C1C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C17H15Br2NO4/c1-23-17(24-2)11-9-10(12(17)14(19)13(11)18)16(22)20(15(9)21)8-6-4-3-5-7-8/h3-7,9-12H,1-2H3
InChIKeyWKYJFYQOUDRGFE-UHFFFAOYSA-N
MW457.12 g/mol
LogP3.04
Rot. Bonds3

About 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 85387937) has the molecular formula C17H15Br2NO4 and a molecular weight of 457.12 g/mol. Its IUPAC name is 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID85387937
Molecular FormulaC17H15Br2NO4
Molecular Weight457.12 g/mol
Exact Mass454.94
IUPAC Name8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC1(OC)C2C(Br)=C(Br)C1C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C17H15Br2NO4/c1-23-17(24-2)11-9-10(12(17)14(19)13(11)18)16(22)20(15(9)21)8-6-4-3-5-7-8/h3-7,9-12H,1-2H3
InChIKeyWKYJFYQOUDRGFE-UHFFFAOYSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.12
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124798273
10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482094
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
CID 90482786
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819

Frequently Asked Questions

What is the IUPAC name of 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 85387937) is 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COC1(OC)C2C(Br)=C(Br)C1C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WKYJFYQOUDRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO4/c1-23-17(24-2)11-9-10(12(17)14(19)13(11)18)16(22)20(15(9)21)8-6-4-3-5-7-8/h3-7,9-12H,1-2H3.
What are the key properties of 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 457.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 85387937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).