(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H12Br2FNO2 — CID 124720405

IUPAC(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C15H12Br2FNO2/c16-12-8-5-9(13(12)17)11-10(8)14(20)19(15(11)21)7-3-1-6(18)2-4-7/h1-4,8-13H,5H2/t8-,9-,10-,11+,12-,13+/m1/s1
InChIKeyKNGOOYFGULOOHX-HKLHZYFVSA-N
MW417.07 g/mol
LogP3.11
Rot. Bonds1

About (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124720405) has the molecular formula C15H12Br2FNO2 and a molecular weight of 417.07 g/mol. Its IUPAC name is (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124720405
Molecular FormulaC15H12Br2FNO2
Molecular Weight417.07 g/mol
Exact Mass414.92
IUPAC Name(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C15H12Br2FNO2/c16-12-8-5-9(13(12)17)11-10(8)14(20)19(15(11)21)7-3-1-6(18)2-4-7/h1-4,8-13H,5H2/t8-,9-,10-,11+,12-,13+/m1/s1
InChIKeyKNGOOYFGULOOHX-HKLHZYFVSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98210816
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98455634
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406
(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124766482

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124720405) is (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KNGOOYFGULOOHX-HKLHZYFVSA-N. The full InChI is InChI=1S/C15H12Br2FNO2/c16-12-8-5-9(13(12)17)11-10(8)14(20)19(15(11)21)7-3-1-6(18)2-4-7/h1-4,8-13H,5H2/t8-,9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 417.07 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124720405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).