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

C25H34FN3O2S — CID 122172709

IUPAC6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CC(OCCCCN3CCN(c4cccc5sccc45)CC3)CC(F)C2N1
InChIInChI=1S/C25H34FN3O2S/c26-21-17-19(16-18-6-7-24(30)27-25(18)21)31-14-2-1-9-28-10-12-29(13-11-28)22-4-3-5-23-20(22)8-15-32-23/h3-5,8,15,18-19,21,25H,1-2,6-7,9-14,16-17H2,(H,27,30)
InChIKeyOLPNMIIXGLGICK-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.22
Rot. Bonds7

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

6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 122172709) has the molecular formula C25H34FN3O2S and a molecular weight of 459.63 g/mol. Its IUPAC name is 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID122172709
Molecular FormulaC25H34FN3O2S
Molecular Weight459.63 g/mol
Exact Mass459.24
IUPAC Name6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CC(OCCCCN3CCN(c4cccc5sccc45)CC3)CC(F)C2N1
InChIInChI=1S/C25H34FN3O2S/c26-21-17-19(16-18-6-7-24(30)27-25(18)21)31-14-2-1-9-28-10-12-29(13-11-28)22-4-3-5-23-20(22)8-15-32-23/h3-5,8,15,18-19,21,25H,1-2,6-7,9-14,16-17H2,(H,27,30)
InChIKeyOLPNMIIXGLGICK-UHFFFAOYSA-N
XLogP4.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 138374785
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one
CID 122172700
(4aS)-2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 177078543
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 86643441
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 122172709) is 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CCC2CC(OCCCCN3CCN(c4cccc5sccc45)CC3)CC(F)C2N1.
What is the InChIKey of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is OLPNMIIXGLGICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2S/c26-21-17-19(16-18-6-7-24(30)27-25(18)21)31-14-2-1-9-28-10-12-29(13-11-28)22-4-3-5-23-20(22)8-15-32-23/h3-5,8,15,18-19,21,25H,1-2,6-7,9-14,16-17H2,(H,27,30).
What are the key properties of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 459.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 122172709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).