1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C16H20BrNO3 — CID 63764057

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCOc1ccc(C(=O)CN2C3CCC2CC(O)C3)cc1Br
InChIInChI=1S/C16H20BrNO3/c1-21-16-5-2-10(6-14(16)17)15(20)9-18-11-3-4-12(18)8-13(19)7-11/h2,5-6,11-13,19H,3-4,7-9H2,1H3
InChIKeyXXWJXTZTJVABRG-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 63764057) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID63764057
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCOc1ccc(C(=O)CN2C3CCC2CC(O)C3)cc1Br
InChIInChI=1S/C16H20BrNO3/c1-21-16-5-2-10(6-14(16)17)15(20)9-18-11-3-4-12(18)8-13(19)7-11/h2,5-6,11-13,19H,3-4,7-9H2,1H3
InChIKeyXXWJXTZTJVABRG-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone with MolForge

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-methoxyphenyl)methanone
CID 61235332
1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
CID 104690667
1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635406
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone
CID 63407399
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylmorpholin-4-yl)ethanone
CID 43796459

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 63764057) is 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is COc1ccc(C(=O)CN2C3CCC2CC(O)C3)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is XXWJXTZTJVABRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-21-16-5-2-10(6-14(16)17)15(20)9-18-11-3-4-12(18)8-13(19)7-11/h2,5-6,11-13,19H,3-4,7-9H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 354.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 63764057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).