2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride

C19H28Cl2FN3O — CID 119827516

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN3O.2ClH/c20-15-1-5-18(6-2-15)22-7-9-23(10-8-22)19(24)13-14-11-16-3-4-17(12-14)21-16;;/h1-2,5-6,14,16-17,21H,3-4,7-13H2;2*1H
InChIKeyIOLKMSNEWQKNJH-UHFFFAOYSA-N
MW404.36 g/mol
LogP3.24
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119827516) has the molecular formula C19H28Cl2FN3O and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119827516
Molecular FormulaC19H28Cl2FN3O
Molecular Weight404.36 g/mol
Exact Mass403.16
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN3O.2ClH/c20-15-1-5-18(6-2-15)22-7-9-23(10-8-22)19(24)13-14-11-16-3-4-17(12-14)21-16;;/h1-2,5-6,14,16-17,21H,3-4,7-13H2;2*1H
InChIKeyIOLKMSNEWQKNJH-UHFFFAOYSA-N
XLogP3.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

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-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888920
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 110853314
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
1-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734449
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 119877527
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(3R)-1-methylsulfonylpyrrolidin-3-yl]ethanone
CID 164643350
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 119736886
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119827516) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is IOLKMSNEWQKNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O.2ClH/c20-15-1-5-18(6-2-15)22-7-9-23(10-8-22)19(24)13-14-11-16-3-4-17(12-14)21-16;;/h1-2,5-6,14,16-17,21H,3-4,7-13H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 404.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119827516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).