2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one

C25H26F2N2OS — CID 166798560

IUPAC2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3ccccc3)c1F)C(NSC)CC2F
InChIInChI=1S/C25H26F2N2OS/c1-3-29-13-12-19-21(26)15-22(28-31-2)20(23(19)25(29)30)14-17-10-7-11-18(24(17)27)16-8-5-4-6-9-16/h4-13,20-22,28H,3,14-15H2,1-2H3
InChIKeyQUOUEPAYXJTLNC-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.65
Rot. Bonds6

About 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one

2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 166798560) has the molecular formula C25H26F2N2OS and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID166798560
Molecular FormulaC25H26F2N2OS
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3ccccc3)c1F)C(NSC)CC2F
InChIInChI=1S/C25H26F2N2OS/c1-3-29-13-12-19-21(26)15-22(28-31-2)20(23(19)25(29)30)14-17-10-7-11-18(24(17)27)16-8-5-4-6-9-16/h4-13,20-22,28H,3,14-15H2,1-2H3
InChIKeyQUOUEPAYXJTLNC-UHFFFAOYSA-N
XLogP5.65
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one with MolForge

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Related Compounds

N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798626
1-fluoro-N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 151937859
N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798651
N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 167343018
N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025724
ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137461392
5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798656
N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343076
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058
methyl 2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460984

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one (CID 166798560) is 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one is CCn1ccc2c(c1=O)C(Cc1cccc(-c3ccccc3)c1F)C(NSC)CC2F.
What is the InChIKey of 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is QUOUEPAYXJTLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2OS/c1-3-29-13-12-19-21(26)15-22(28-31-2)20(23(19)25(29)30)14-17-10-7-11-18(24(17)27)16-8-5-4-6-9-16/h4-13,20-22,28H,3,14-15H2,1-2H3.
What are the key properties of 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one?
2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 440.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-8-[(2-fluoro-3-phenylphenyl)methyl]-7-(methylsulfanylamino)-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 166798560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).