2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

C18H24BrClN2O — CID 119764964

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C18H23BrN2O.ClH/c19-17-3-1-2-13-11-21(7-6-16(13)17)18(22)10-12-8-14-4-5-15(9-12)20-14;/h1-3,12,14-15,20H,4-11H2;1H
InChIKeyAEKWABKQFZJLAS-UHFFFAOYSA-N
MW399.76 g/mol
LogP3.68
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (PubChem CID 119764964) has the molecular formula C18H24BrClN2O and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
PubChem CID119764964
Molecular FormulaC18H24BrClN2O
Molecular Weight399.76 g/mol
Exact Mass398.08
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C18H23BrN2O.ClH/c19-17-3-1-2-13-11-21(7-6-16(13)17)18(22)10-12-8-14-4-5-15(9-12)20-14;/h1-3,12,14-15,20H,4-11H2;1H
InChIKeyAEKWABKQFZJLAS-UHFFFAOYSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
CID 119768932
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one
CID 95160246
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3-bromophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119757086
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119791286
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120629643

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (CID 119764964) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)N1CCc2c(Br)cccc2C1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The InChIKey is AEKWABKQFZJLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O.ClH/c19-17-3-1-2-13-11-21(7-6-16(13)17)18(22)10-12-8-14-4-5-15(9-12)20-14;/h1-3,12,14-15,20H,4-11H2;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride has a molecular weight of 399.76 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 119764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).