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

C16H15Br2NO3 — CID 18390406

IUPAC(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C16H15Br2NO3/c1-22-8-4-2-7(3-5-8)19-15(20)11-9-6-10(12(11)16(19)21)14(18)13(9)17/h2-5,9-14H,6H2,1H3/t9-,10+,11+,12-,13+,14-
InChIKeyKHYQVLDAIPZWMH-KXSLGULGSA-N
MW429.11 g/mol
LogP2.98
Rot. Bonds2

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

(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 18390406) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID18390406
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C16H15Br2NO3/c1-22-8-4-2-7(3-5-8)19-15(20)11-9-6-10(12(11)16(19)21)14(18)13(9)17/h2-5,9-14H,6H2,1H3/t9-,10+,11+,12-,13+,14-
InChIKeyKHYQVLDAIPZWMH-KXSLGULGSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 52.98
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,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(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,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306708
(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
(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
(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
(1R,2S,6S,7S,8S,10S)-4-[4-(4-methoxyphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157447
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129666

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 18390406) is (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1.
What is the InChIKey of (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KHYQVLDAIPZWMH-KXSLGULGSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c1-22-8-4-2-7(3-5-8)19-15(20)11-9-6-10(12(11)16(19)21)14(18)13(9)17/h2-5,9-14H,6H2,1H3/t9-,10+,11+,12-,13+,14-.
What are the key properties of (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 429.11 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 18390406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).