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

C14H12Br2N2O2 — CID 124725203

IUPAC(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-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)N1c1cccnc1
InChIInChI=1S/C14H12Br2N2O2/c15-11-7-4-8(12(11)16)10-9(7)13(19)18(14(10)20)6-2-1-3-17-5-6/h1-3,5,7-12H,4H2/t7-,8-,9-,10+,11-,12+/m1/s1
InChIKeyDDLAHPMIMLVXEQ-MOCCIAMBSA-N
MW400.07 g/mol
LogP2.36
Rot. Bonds1

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

(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124725203) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124725203
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-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)N1c1cccnc1
InChIInChI=1S/C14H12Br2N2O2/c15-11-7-4-8(12(11)16)10-9(7)13(19)18(14(10)20)6-2-1-3-17-5-6/h1-3,5,7-12H,4H2/t7-,8-,9-,10+,11-,12+/m1/s1
InChIKeyDDLAHPMIMLVXEQ-MOCCIAMBSA-N
XLogP2.36
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6566802
(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 7060312
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(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)-4-(3-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173043
(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
(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
(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
(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6361795
8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3127118
(1R,8R,9S,13S)-11-pyridin-3-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124723609

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124725203) is (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-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)N1c1cccnc1.
What is the InChIKey of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DDLAHPMIMLVXEQ-MOCCIAMBSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c15-11-7-4-8(12(11)16)10-9(7)13(19)18(14(10)20)6-2-1-3-17-5-6/h1-3,5,7-12H,4H2/t7-,8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 400.07 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124725203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).