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

C16H15Br2NO2 — CID 98457395

IUPAC(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-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)N1Cc1ccccc1
InChIInChI=1S/C16H15Br2NO2/c17-13-9-6-10(14(13)18)12-11(9)15(20)19(16(12)21)7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10+,11-,12+,13-,14+
InChIKeyZILNFQFKOVUYFK-LRRLDJKKSA-N
MW413.11 g/mol
LogP2.96
Rot. Bonds2

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

(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98457395) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98457395
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-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)N1Cc1ccccc1
InChIInChI=1S/C16H15Br2NO2/c17-13-9-6-10(14(13)18)12-11(9)15(20)19(16(12)21)7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10+,11-,12+,13-,14+
InChIKeyZILNFQFKOVUYFK-LRRLDJKKSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 52.96
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'}

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Related Compounds

(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(1S,2S,6R,7S,8S,9R)-4-benzyl-8-bromo-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98068854
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 98066064
(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 92905136
8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 45357127
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11879039
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
CID 145010765
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98457395) is (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-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)N1Cc1ccccc1.
What is the InChIKey of (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZILNFQFKOVUYFK-LRRLDJKKSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c17-13-9-6-10(14(13)18)12-11(9)15(20)19(16(12)21)7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10+,11-,12+,13-,14+.
What are the key properties of (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 413.11 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98457395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).