(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C17H15Br2NO2 — CID 68544946

IUPAC(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)N1c1cc(Br)cc(Br)c1
InChIInChI=1S/C17H15Br2NO2/c18-7-3-8(19)5-9(4-7)20-16(21)14-10-1-2-11(13-6-12(10)13)15(14)17(20)22/h3-5,10-15H,1-2,6H2/t10-,11+,12-,13+,14-,15+
InChIKeyMMABPYVPBUIVSX-KRXYVZHUSA-N
MW425.12 g/mol
LogP3.99
Rot. Bonds1

About (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68544946) has the molecular formula C17H15Br2NO2 and a molecular weight of 425.12 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68544946
Molecular FormulaC17H15Br2NO2
Molecular Weight425.12 g/mol
Exact Mass422.95
IUPAC Name(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)N1c1cc(Br)cc(Br)c1
InChIInChI=1S/C17H15Br2NO2/c18-7-3-8(19)5-9(4-7)20-16(21)14-10-1-2-11(13-6-12(10)13)15(14)17(20)22/h3-5,10-15H,1-2,6H2/t10-,11+,12-,13+,14-,15+
InChIKeyMMABPYVPBUIVSX-KRXYVZHUSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68547808
(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544064
(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 87491738
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955
4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68539704
(1R,2R,6S,7S,8S,10R)-4-(3-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68542080
4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546443
(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544159
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129377529
(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
4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68545814

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68544946) is (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)N1c1cc(Br)cc(Br)c1.
What is the InChIKey of (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is MMABPYVPBUIVSX-KRXYVZHUSA-N. The full InChI is InChI=1S/C17H15Br2NO2/c18-7-3-8(19)5-9(4-7)20-16(21)14-10-1-2-11(13-6-12(10)13)15(14)17(20)22/h3-5,10-15H,1-2,6H2/t10-,11+,12-,13+,14-,15+.
What are the key properties of (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 425.12 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68544946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).