3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C22H32FN3O — CID 60501681

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCCC2CCCCC21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H32FN3O/c23-19-7-9-20(10-8-19)24-14-16-26(17-15-24)22(27)11-13-25-12-3-5-18-4-1-2-6-21(18)25/h7-10,18,21H,1-6,11-17H2
InChIKeyQUZJQSBNOFDXSJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.52
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 60501681) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID60501681
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCCC2CCCCC21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H32FN3O/c23-19-7-9-20(10-8-19)24-14-16-26(17-15-24)22(27)11-13-25-12-3-5-18-4-1-2-6-21(18)25/h7-10,18,21H,1-6,11-17H2
InChIKeyQUZJQSBNOFDXSJ-UHFFFAOYSA-N
XLogP3.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2-carboxamide
CID 87013523
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 75806353
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60500933
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51226334
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethanone
CID 110853309
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 111442592
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95894518
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83110513
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171989374

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 60501681) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCCC2CCCCC21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is QUZJQSBNOFDXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O/c23-19-7-9-20(10-8-19)24-14-16-26(17-15-24)22(27)11-13-25-12-3-5-18-4-1-2-6-21(18)25/h7-10,18,21H,1-6,11-17H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 373.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60501681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).