1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one

C24H30FN3O — CID 22029307

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCN1CCN(c2ccccc2F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30FN3O/c25-22-9-3-4-10-23(22)27-17-15-26(16-18-27)13-6-5-11-24(29)28-14-12-20-7-1-2-8-21(20)19-28/h1-4,7-10H,5-6,11-19H2
InChIKeyODXDMSJYLPOYTN-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.70
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one (PubChem CID 22029307) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
PubChem CID22029307
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCN1CCN(c2ccccc2F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30FN3O/c25-22-9-3-4-10-23(22)27-17-15-26(16-18-27)13-6-5-11-24(29)28-14-12-20-7-1-2-8-21(20)19-28/h1-4,7-10H,5-6,11-19H2
InChIKeyODXDMSJYLPOYTN-UHFFFAOYSA-N
XLogP3.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
CID 3982950
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029300
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide
CID 123618863
3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029331
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
5-[4-(2-fluorophenyl)piperazin-1-yl]-N'-hydroxypentanimidamide
CID 76905940
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one (CID 22029307) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one is O=C(CCCCN1CCN(c2ccccc2F)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is ODXDMSJYLPOYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c25-22-9-3-4-10-23(22)27-17-15-26(16-18-27)13-6-5-11-24(29)28-14-12-20-7-1-2-8-21(20)19-28/h1-4,7-10H,5-6,11-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 395.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 22029307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).