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

C15H14Br2N2O2 — CID 11879039

IUPAC(1R,2S,6R,7S,8S,9R)-4-anilino-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)N1Nc1ccccc1
InChIInChI=1S/C15H14Br2N2O2/c16-12-8-6-9(13(12)17)11-10(8)14(20)19(15(11)21)18-7-4-2-1-3-5-7/h1-5,8-13,18H,6H2/t8-,9+,10-,11+,12-,13+
InChIKeyXEUZBZLQQASJJG-BCFCROPCSA-N
MW414.10 g/mol
LogP2.79
Rot. Bonds2

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

(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11879039) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11879039
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name(1R,2S,6R,7S,8S,9R)-4-anilino-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)N1Nc1ccccc1
InChIInChI=1S/C15H14Br2N2O2/c16-12-8-6-9(13(12)17)11-10(8)14(20)19(15(11)21)18-7-4-2-1-3-5-7/h1-5,8-13,18H,6H2/t8-,9+,10-,11+,12-,13+
InChIKeyXEUZBZLQQASJJG-BCFCROPCSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 52.79
H-Bond Donors ≤ 51
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,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 40735718
(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
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328
3-[(1S,2R,6R,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 98164622
(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
(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
4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98214634
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11879039) is (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S,8S,9R)-4-anilino-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)N1Nc1ccccc1.
What is the InChIKey of (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XEUZBZLQQASJJG-BCFCROPCSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c16-12-8-6-9(13(12)17)11-10(8)14(20)19(15(11)21)18-7-4-2-1-3-5-7/h1-5,8-13,18H,6H2/t8-,9+,10-,11+,12-,13+.
What are the key properties of (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 414.10 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11879039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).