1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one

C17H22BrNO2 — CID 80670264

IUPAC1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C17H22BrNO2/c1-21-16-7-2-12(3-8-16)4-9-17(20)19-14-5-6-15(19)11-13(18)10-14/h2-3,7-8,13-15H,4-6,9-11H2,1H3
InChIKeyXSHXEKZDLFCVGL-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.54
Rot. Bonds4

About 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 80670264) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID80670264
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C17H22BrNO2/c1-21-16-7-2-12(3-8-16)4-9-17(20)19-14-5-6-15(19)11-13(18)10-14/h2-3,7-8,13-15H,4-6,9-11H2,1H3
InChIKeyXSHXEKZDLFCVGL-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 95985961
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911
4-fluoro-N-[(1R,5S)-8-[3-(4-methoxyphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912162
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methoxyphenyl)ethanone
CID 61234245
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
1,3-bis[3-(4-methoxyphenyl)propanoyl]imidazolidin-2-one
CID 102045392

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one (CID 80670264) is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2C3CCC2CC(Br)C3)cc1.
What is the InChIKey of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is XSHXEKZDLFCVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-16-7-2-12(3-8-16)4-9-17(20)19-14-5-6-15(19)11-13(18)10-14/h2-3,7-8,13-15H,4-6,9-11H2,1H3.
What are the key properties of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 352.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 80670264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).