1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one

C17H22BrNO2 — CID 116588440

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C17H22BrNO2/c1-21-17-5-2-13(18)9-12(17)10-16(20)8-11-6-14-3-4-15(7-11)19-14/h2,5,9,11,14-15,19H,3-4,6-8,10H2,1H3
InChIKeySCYJXOZFUVZHRN-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.49
Rot. Bonds5

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one (PubChem CID 116588440) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one
PubChem CID116588440
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C17H22BrNO2/c1-21-17-5-2-13(18)9-12(17)10-16(20)8-11-6-14-3-4-15(7-11)19-14/h2,5,9,11,14-15,19H,3-4,6-8,10H2,1H3
InChIKeySCYJXOZFUVZHRN-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one with MolForge

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 116588327
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,5-dimethoxyphenyl)acetamide;hydrochloride
CID 119674276
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 171940818
2-(5-bromo-2-methoxyphenyl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119387893
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,5-dibromophenyl)acetamide
CID 79606861
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one (CID 116588440) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one is COc1ccc(Br)cc1CC(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one?
The InChIKey is SCYJXOZFUVZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-17-5-2-13(18)9-12(17)10-16(20)8-11-6-14-3-4-15(7-11)19-14/h2,5,9,11,14-15,19H,3-4,6-8,10H2,1H3.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one has a molecular weight of 352.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one is sourced from PubChem (CID 116588440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).