N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide

C25H24FN3O2 — CID 16891248

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
SMILESO=C(NCCc1ccc(N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2/c26-21-7-9-22(10-8-21)28-25(31)24(30)27-15-13-18-5-11-23(12-6-18)29-16-14-19-3-1-2-4-20(19)17-29/h1-12H,13-17H2,(H,27,30)(H,28,31)
InChIKeyFBUJKDCUIWTTQO-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.69
Rot. Bonds5

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide (PubChem CID 16891248) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
PubChem CID16891248
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
SMILESO=C(NCCc1ccc(N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2/c26-21-7-9-22(10-8-21)28-25(31)24(30)27-15-13-18-5-11-23(12-6-18)29-16-14-19-3-1-2-4-20(19)17-29/h1-12H,13-17H2,(H,27,30)(H,28,31)
InChIKeyFBUJKDCUIWTTQO-UHFFFAOYSA-N
XLogP3.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
CID 16891766
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
CID 16891728
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 16891233
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
CID 16891754
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 16890247
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
CID 16891733
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16891265
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16889210

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide (CID 16891248) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide is O=C(NCCc1ccc(N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide?
The InChIKey is FBUJKDCUIWTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-21-7-9-22(10-8-21)28-25(31)24(30)27-15-13-18-5-11-23(12-6-18)29-16-14-19-3-1-2-4-20(19)17-29/h1-12H,13-17H2,(H,27,30)(H,28,31).
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide has a molecular weight of 417.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide is sourced from PubChem (CID 16891248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).