(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

C14H15BrN2O3 — CID 52903131

IUPAC(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
SMILESCOc1ccc(Br)cc1[C@H]1CC2(C)NC(=O)C1C(=O)N2
InChIInChI=1S/C14H15BrN2O3/c1-14-6-9(11(12(18)16-14)13(19)17-14)8-5-7(15)3-4-10(8)20-2/h3-5,9,11H,6H2,1-2H3,(H,16,18)(H,17,19)/t9-,11?,14?/m1/s1
InChIKeyDEMHVRFMNBQOIJ-FDMSEYEVSA-N
MW339.19 g/mol
LogP1.52
Rot. Bonds2

About (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione (PubChem CID 52903131) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione.

Molecular Properties

Compound Name(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
PubChem CID52903131
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
SMILESCOc1ccc(Br)cc1[C@H]1CC2(C)NC(=O)C1C(=O)N2
InChIInChI=1S/C14H15BrN2O3/c1-14-6-9(11(12(18)16-14)13(19)17-14)8-5-7(15)3-4-10(8)20-2/h3-5,9,11H,6H2,1-2H3,(H,16,18)(H,17,19)/t9-,11?,14?/m1/s1
InChIKeyDEMHVRFMNBQOIJ-FDMSEYEVSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
3-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82134395
(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
5-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82160176
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
4-(5-bromo-2-methoxyphenyl)-5-iminoimidazolidin-2-one
CID 138389204
(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane
CID 169434565
2-(5-bromo-2-methoxyphenyl)-1,3-dioxane
CID 14378759
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
CID 118435868

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The IUPAC name of (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione (CID 52903131) is (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione.
What is the SMILES notation for (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The canonical SMILES for (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione is COc1ccc(Br)cc1[C@H]1CC2(C)NC(=O)C1C(=O)N2.
What is the InChIKey of (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The InChIKey is DEMHVRFMNBQOIJ-FDMSEYEVSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-14-6-9(11(12(18)16-14)13(19)17-14)8-5-7(15)3-4-10(8)20-2/h3-5,9,11H,6H2,1-2H3,(H,16,18)(H,17,19)/t9-,11?,14?/m1/s1.
What are the key properties of (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione has a molecular weight of 339.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione is sourced from PubChem (CID 52903131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).