6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one

C22H24FN3O2S — CID 74610966

IUPAC6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
SMILESO=C1CC(CC(=O)N2CCc3ccccc3C2)NC(SCc2ccccc2F)N1
InChIInChI=1S/C22H24FN3O2S/c23-19-8-4-3-7-17(19)14-29-22-24-18(11-20(27)25-22)12-21(28)26-10-9-15-5-1-2-6-16(15)13-26/h1-8,18,22,24H,9-14H2,(H,25,27)
InChIKeyBWRQITIFCLHAOY-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.80
Rot. Bonds5

About 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one

6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one (PubChem CID 74610966) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
PubChem CID74610966
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
SMILESO=C1CC(CC(=O)N2CCc3ccccc3C2)NC(SCc2ccccc2F)N1
InChIInChI=1S/C22H24FN3O2S/c23-19-8-4-3-7-17(19)14-29-22-24-18(11-20(27)25-22)12-21(28)26-10-9-15-5-1-2-6-16(15)13-26/h1-8,18,22,24H,9-14H2,(H,25,27)
InChIKeyBWRQITIFCLHAOY-UHFFFAOYSA-N
XLogP2.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one
CID 74610946
N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610986
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
5-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-one
CID 138036855
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 1400992
6-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-yl]methyl]morpholin-3-one
CID 171994377
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934886

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The IUPAC name of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one (CID 74610966) is 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one is O=C1CC(CC(=O)N2CCc3ccccc3C2)NC(SCc2ccccc2F)N1.
What is the InChIKey of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The InChIKey is BWRQITIFCLHAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c23-19-8-4-3-7-17(19)14-29-22-24-18(11-20(27)25-22)12-21(28)26-10-9-15-5-1-2-6-16(15)13-26/h1-8,18,22,24H,9-14H2,(H,25,27).
What are the key properties of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one has a molecular weight of 413.52 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one is sourced from PubChem (CID 74610966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).