2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride

C23H27ClN2O — CID 119768932

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H26N2O.ClH/c26-23(13-16-11-19-9-10-20(12-16)24-19)25-14-17-5-1-3-7-21(17)22-8-4-2-6-18(22)15-25;/h1-8,16,19-20,24H,9-15H2;1H
InChIKeyJGADSXGGAFROBF-UHFFFAOYSA-N
MW382.93 g/mol
LogP4.54
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride (PubChem CID 119768932) has the molecular formula C23H27ClN2O and a molecular weight of 382.93 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
PubChem CID119768932
Molecular FormulaC23H27ClN2O
Molecular Weight382.93 g/mol
Exact Mass382.18
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H26N2O.ClH/c26-23(13-16-11-19-9-10-20(12-16)24-19)25-14-17-5-1-3-7-21(17)22-8-4-2-6-18(22)15-25;/h1-8,16,19-20,24H,9-15H2;1H
InChIKeyJGADSXGGAFROBF-UHFFFAOYSA-N
XLogP4.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.54
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-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119764964
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900206
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119748135
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-phenylethoxy)piperidin-1-yl]ethanone;hydrochloride
CID 119741416
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-ethyl-4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119817666
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119827516
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride (CID 119768932) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride?
The InChIKey is JGADSXGGAFROBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O.ClH/c26-23(13-16-11-19-9-10-20(12-16)24-19)25-14-17-5-1-3-7-21(17)22-8-4-2-6-18(22)15-25;/h1-8,16,19-20,24H,9-15H2;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride has a molecular weight of 382.93 g/mol, XLogP of 4.54, 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-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride is sourced from PubChem (CID 119768932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).