1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone

C22H30FN3O2 — CID 51934783

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccccc1F)N1CCN(CC(=O)N2CCC[C@H]3CCCC[C@H]32)CC1
InChIInChI=1S/C22H30FN3O2/c23-19-9-3-2-8-18(19)22(28)25-14-12-24(13-15-25)16-21(27)26-11-5-7-17-6-1-4-10-20(17)26/h2-3,8-9,17,20H,1,4-7,10-16H2/t17-,20-/m1/s1
InChIKeySAIWYQCTQZQTAY-YLJYHZDGSA-N
MW387.50 g/mol
LogP2.76
Rot. Bonds3

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 51934783) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID51934783
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccccc1F)N1CCN(CC(=O)N2CCC[C@H]3CCCC[C@H]32)CC1
InChIInChI=1S/C22H30FN3O2/c23-19-9-3-2-8-18(19)22(28)25-14-12-24(13-15-25)16-21(27)26-11-5-7-17-6-1-4-10-20(17)26/h2-3,8-9,17,20H,1,4-7,10-16H2/t17-,20-/m1/s1
InChIKeySAIWYQCTQZQTAY-YLJYHZDGSA-N
XLogP2.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
N-cyclopropyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 51221138
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 79327730
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 15999180
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-benzoylpiperazin-1-ium-1-yl)ethanone
CID 8597170
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone
CID 60538233
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 62659921
(2-cyclopentylpyrrolidin-1-yl)-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660514

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone (CID 51934783) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone is O=C(c1ccccc1F)N1CCN(CC(=O)N2CCC[C@H]3CCCC[C@H]32)CC1.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is SAIWYQCTQZQTAY-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H30FN3O2/c23-19-9-3-2-8-18(19)22(28)25-14-12-24(13-15-25)16-21(27)26-11-5-7-17-6-1-4-10-20(17)26/h2-3,8-9,17,20H,1,4-7,10-16H2/t17-,20-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 387.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51934783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).