7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C23H28FN3O2 — CID 135339838

IUPAC7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccccc4F)CC3)cc2C1=O
InChIInChI=1S/C23H28FN3O2/c1-25-11-9-18-7-8-19(17-20(18)23(25)28)29-16-4-10-26-12-14-27(15-13-26)22-6-3-2-5-21(22)24/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyJSYJUUGAOMCCSL-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.04
Rot. Bonds6

About 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 135339838) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID135339838
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccccc4F)CC3)cc2C1=O
InChIInChI=1S/C23H28FN3O2/c1-25-11-9-18-7-8-19(17-20(18)23(25)28)29-16-4-10-26-12-14-27(15-13-26)22-6-3-2-5-21(22)24/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyJSYJUUGAOMCCSL-UHFFFAOYSA-N
XLogP3.04
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741
1-(2-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 45006688
1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea
CID 91139201
8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 83853207
2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 155528188
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxymethyl]-6-fluoro-2-methyl-3,4-dihydroisoquinolin-1-one
CID 122172700
4-butoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42267156
2-methyl-7-(2-pyrrolidin-2-ylethoxy)-3,4-dihydroisoquinolin-1-one
CID 69005757
6-[3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14289489
6-[3-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
CID 25068964

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 135339838) is 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4ccccc4F)CC3)cc2C1=O.
What is the InChIKey of 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is JSYJUUGAOMCCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-25-11-9-18-7-8-19(17-20(18)23(25)28)29-16-4-10-26-12-14-27(15-13-26)22-6-3-2-5-21(22)24/h2-3,5-8,17H,4,9-16H2,1H3.
What are the key properties of 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 397.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).