5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one

C22H26F2N2O — CID 10090676

IUPAC5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C22H26F2N2O/c1-15(2)11-13-26-21-5-3-4-20(17(21)7-9-22(26)27)25-12-10-16-6-8-18(23)19(24)14-16/h6-9,11,14,20,25H,3-5,10,12-13H2,1-2H3
InChIKeyWCDPVWJJZDTROK-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.30
Rot. Bonds6

About 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one

5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 10090676) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID10090676
Molecular FormulaC22H26F2N2O
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C22H26F2N2O/c1-15(2)11-13-26-21-5-3-4-20(17(21)7-9-22(26)27)25-12-10-16-6-8-18(23)19(24)14-16/h6-9,11,14,20,25H,3-5,10,12-13H2,1-2H3
InChIKeyWCDPVWJJZDTROK-UHFFFAOYSA-N
XLogP4.30
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one with MolForge

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Related Compounds

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N-cycloheptyl-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxo-5-phenylpyridine-3-carboxamide
CID 162664878
N-cyclohexyl-3-(4-fluorophenyl)-N-methylacrylamide
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(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
N-(4-Amino-cyclohexylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyridin-1-yl)-acetamide
CID 44283921
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CID 44444114
N-[4,4-Bis-(4-fluorophenyl)-propyl]-6-hydroxy-nicotinamide
CID 44475364
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-2-oxo-1-(1-phenylethyl)-1,2-dihydropyridine-4-carboxamide
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N-(2-phenylethyl)deca-2E,4E-dienamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one (CID 10090676) is 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one is CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(F)c(F)c1)CCC2.
What is the InChIKey of 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is WCDPVWJJZDTROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O/c1-15(2)11-13-26-21-5-3-4-20(17(21)7-9-22(26)27)25-12-10-16-6-8-18(23)19(24)14-16/h6-9,11,14,20,25H,3-5,10,12-13H2,1-2H3.
What are the key properties of 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 372.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-difluorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 10090676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).