7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C25H28FN3O2S — CID 155803101

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(F)c(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C25H28FN3O2S/c26-21-16-18-6-8-27-25(30)20(18)17-23(21)31-14-2-1-9-28-10-12-29(13-11-28)22-4-3-5-24-19(22)7-15-32-24/h3-5,7,15-17H,1-2,6,8-14H2,(H,27,30)
InChIKeyCMHYKJRULRYQDT-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.31
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 155803101) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID155803101
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(F)c(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C25H28FN3O2S/c26-21-16-18-6-8-27-25(30)20(18)17-23(21)31-14-2-1-9-28-10-12-29(13-11-28)22-4-3-5-24-19(22)7-15-32-24/h3-5,7,15-17H,1-2,6,8-14H2,(H,27,30)
InChIKeyCMHYKJRULRYQDT-UHFFFAOYSA-N
XLogP4.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

N-(2-(4-(7-Methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-2-thiophenecarboxamide
CID 131907
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1-benzothiophene-2-carboxamide
CID 155681504
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978937
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-2H-isoquinolin-1-one
CID 11978940
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 66885300
7-[4-[4-(1-benzothiophen-4-yl)-2-methylpiperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172690
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010422

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 155803101) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(F)c(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is CMHYKJRULRYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c26-21-16-18-6-8-27-25(30)20(18)17-23(21)31-14-2-1-9-28-10-12-29(13-11-28)22-4-3-5-24-19(22)7-15-32-24/h3-5,7,15-17H,1-2,6,8-14H2,(H,27,30).
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 453.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 155803101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).