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

C15H19Br2NO2 — CID 124765457

IUPAC(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C15H19Br2NO2/c16-12-8-6-9(13(12)17)11-10(8)14(19)18(15(11)20)7-4-2-1-3-5-7/h7-13H,1-6H2/t8-,9-,10-,11+,12+,13+/m1/s1
InChIKeyFIGDEIISZPQCOA-DZDPUUJWSA-N
MW405.13 g/mol
LogP3.10
Rot. Bonds1

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

(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124765457) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124765457
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC Name(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C15H19Br2NO2/c16-12-8-6-9(13(12)17)11-10(8)14(19)18(15(11)20)7-4-2-1-3-5-7/h7-13H,1-6H2/t8-,9-,10-,11+,12+,13+/m1/s1
InChIKeyFIGDEIISZPQCOA-DZDPUUJWSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 53.10
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,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115519
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylic acid
CID 124773490
(1R,2S,6S,7R,8S,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98125027
(1S,2R,6S,7S,8R,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723517
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115003919
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 18389642
8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3794407
N-cyclohexyl-2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 3534274
(1S,2S,6S,7S)-4-cyclohexylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98091648

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124765457) is (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-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)N1C1CCCCC1.
What is the InChIKey of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FIGDEIISZPQCOA-DZDPUUJWSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c16-12-8-6-9(13(12)17)11-10(8)14(19)18(15(11)20)7-4-2-1-3-5-7/h7-13H,1-6H2/t8-,9-,10-,11+,12+,13+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 405.13 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124765457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).