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

C17H17Br2NO2 — CID 100807735

IUPAC(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C17H17Br2NO2/c1-8(9-5-3-2-4-6-9)20-16(21)12-10-7-11(13(12)17(20)22)15(19)14(10)18/h2-6,8,10-15H,7H2,1H3/t8-,10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyUNNNFTAAKHFUGN-DKERCQQQSA-N
MW427.14 g/mol
LogP3.53
Rot. Bonds2

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

(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 100807735) has the molecular formula C17H17Br2NO2 and a molecular weight of 427.14 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID100807735
Molecular FormulaC17H17Br2NO2
Molecular Weight427.14 g/mol
Exact Mass424.96
IUPAC Name(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C17H17Br2NO2/c1-8(9-5-3-2-4-6-9)20-16(21)12-10-7-11(13(12)17(20)22)15(19)14(10)18/h2-6,8,10-15H,7H2,1H3/t8-,10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyUNNNFTAAKHFUGN-DKERCQQQSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.14
LogP ≤ 53.53
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 (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(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
phenyl (2R)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 98140657
(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11879039
(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,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 124724392
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880362
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
CID 3297141

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 100807735) is (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UNNNFTAAKHFUGN-DKERCQQQSA-N. The full InChI is InChI=1S/C17H17Br2NO2/c1-8(9-5-3-2-4-6-9)20-16(21)12-10-7-11(13(12)17(20)22)15(19)14(10)18/h2-6,8,10-15H,7H2,1H3/t8-,10-,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 427.14 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 100807735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).