7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one

C27H32FN3O2S — CID 122172700

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(F)c(COCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O
InChIInChI=1S/C27H32FN3O2S/c1-29-10-7-20-18-24(28)21(17-23(20)27(29)32)19-33-15-3-2-9-30-11-13-31(14-12-30)25-5-4-6-26-22(25)8-16-34-26/h4-6,8,16-18H,2-3,7,9-15,19H2,1H3
InChIKeyWAJUKWCONSQXQF-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.79
Rot. Bonds8

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 122172700) has the molecular formula C27H32FN3O2S and a molecular weight of 481.64 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID122172700
Molecular FormulaC27H32FN3O2S
Molecular Weight481.64 g/mol
Exact Mass481.22
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(F)c(COCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O
InChIInChI=1S/C27H32FN3O2S/c1-29-10-7-20-18-24(28)21(17-23(20)27(29)32)19-33-15-3-2-9-30-11-13-31(14-12-30)25-5-4-6-26-22(25)8-16-34-26/h4-6,8,16-18H,2-3,7,9-15,19H2,1H3
InChIKeyWAJUKWCONSQXQF-UHFFFAOYSA-N
XLogP4.79
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one (CID 122172700) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2cc(F)c(COCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is WAJUKWCONSQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2S/c1-29-10-7-20-18-24(28)21(17-23(20)27(29)32)19-33-15-3-2-9-30-11-13-31(14-12-30)25-5-4-6-26-22(25)8-16-34-26/h4-6,8,16-18H,2-3,7,9-15,19H2,1H3.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 481.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 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]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122172700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).