(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

C14H16N2O3 — CID 7332817

IUPAC(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
SMILESCOc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1
InChIInChI=1S/C14H16N2O3/c1-14-7-10(8-3-5-9(19-2)6-4-8)11(12(17)15-14)13(18)16-14/h3-6,10-11H,7H2,1-2H3,(H,15,17)(H,16,18)/t10-,11?,14?/m0/s1
InChIKeyXYJRGVJSLFHWGU-IFQILLTASA-N
MW260.29 g/mol
LogP0.76
Rot. Bonds2

About (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione (PubChem CID 7332817) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione.

Molecular Properties

Compound Name(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
PubChem CID7332817
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
SMILESCOc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1
InChIInChI=1S/C14H16N2O3/c1-14-7-10(8-3-5-9(19-2)6-4-8)11(12(17)15-14)13(18)16-14/h3-6,10-11H,7H2,1-2H3,(H,15,17)(H,16,18)/t10-,11?,14?/m0/s1
InChIKeyXYJRGVJSLFHWGU-IFQILLTASA-N
XLogP0.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.76
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-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
(3S)-3-(4-methoxyphenyl)pyrrolidin-2-one
CID 94827666
methyl 2-[(3R,4R)-4-(4-methoxyphenyl)-6,6-dimethyloxazinan-3-yl]acetate
CID 101480219
(2R)-2-(4-methoxyphenyl)-1,4-diazaspiro[4.4]nonan-3-one
CID 97179322
4-(4-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 13427349
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(3R,5S)-3-(4-methoxyphenyl)-6,6-dimethyl-5-(4-methylphenyl)piperidin-2-one
CID 162351709
5-(4-methoxyphenyl)-5-methylpiperazine-2,3-dione
CID 116856095
(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15612122

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The IUPAC name of (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione (CID 7332817) is (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione.
What is the SMILES notation for (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The canonical SMILES for (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione is COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1.
What is the InChIKey of (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The InChIKey is XYJRGVJSLFHWGU-IFQILLTASA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14-7-10(8-3-5-9(19-2)6-4-8)11(12(17)15-14)13(18)16-14/h3-6,10-11H,7H2,1-2H3,(H,15,17)(H,16,18)/t10-,11?,14?/m0/s1.
What are the key properties of (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione has a molecular weight of 260.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione is sourced from PubChem (CID 7332817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).