(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one

C28H36FN3O2 — CID 22870578

IUPAC(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCOc1ccc(F)cc1N1CCN(CC[C@@H](C(=O)N2C3CCCC2CC3)c2ccccc2)CC1
InChIInChI=1S/C28H36FN3O2/c1-34-27-13-10-22(29)20-26(27)31-18-16-30(17-19-31)15-14-25(21-6-3-2-4-7-21)28(33)32-23-8-5-9-24(32)12-11-23/h2-4,6-7,10,13,20,23-25H,5,8-9,11-12,14-19H2,1H3/t23?,24?,25-/m1/s1
InChIKeyWOLYOZGUSJIRGP-DDJHWDJXSA-N
MW465.61 g/mol
LogP4.67
Rot. Bonds7

About (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one

(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 22870578) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID22870578
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCOc1ccc(F)cc1N1CCN(CC[C@@H](C(=O)N2C3CCCC2CC3)c2ccccc2)CC1
InChIInChI=1S/C28H36FN3O2/c1-34-27-13-10-22(29)20-26(27)31-18-16-30(17-19-31)15-14-25(21-6-3-2-4-7-21)28(33)32-23-8-5-9-24(32)12-11-23/h2-4,6-7,10,13,20,23-25H,5,8-9,11-12,14-19H2,1H3/t23?,24?,25-/m1/s1
InChIKeyWOLYOZGUSJIRGP-DDJHWDJXSA-N
XLogP4.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 57076352
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one
CID 19968357
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-N,N-bis(prop-2-ynyl)butanamide
CID 15296377
3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 18956031
1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 10457886
1-(4-cyclohexyl-4-ethoxy-3-phenylbutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 10344578
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
CID 69080468
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
CID 57118187

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one (CID 22870578) is (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one is COc1ccc(F)cc1N1CCN(CC[C@@H](C(=O)N2C3CCCC2CC3)c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WOLYOZGUSJIRGP-DDJHWDJXSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-34-27-13-10-22(29)20-26(27)31-18-16-30(17-19-31)15-14-25(21-6-3-2-4-7-21)28(33)32-23-8-5-9-24(32)12-11-23/h2-4,6-7,10,13,20,23-25H,5,8-9,11-12,14-19H2,1H3/t23?,24?,25-/m1/s1.
What are the key properties of (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 465.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 22870578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).