3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one

C22H26FNO3S — CID 144805895

IUPAC3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one
SMILESCCCCS(C)(C)Oc1ccc(-c2cc3c(OC)cccc3c(=O)[nH]2)cc1F
InChIInChI=1S/C22H26FNO3S/c1-5-6-12-28(3,4)27-21-11-10-15(13-18(21)23)19-14-17-16(22(25)24-19)8-7-9-20(17)26-2/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,25)
InChIKeyURTOWZOTOUFUOZ-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.50
Rot. Bonds7

About 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one

3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one (PubChem CID 144805895) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one
PubChem CID144805895
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one
SMILESCCCCS(C)(C)Oc1ccc(-c2cc3c(OC)cccc3c(=O)[nH]2)cc1F
InChIInChI=1S/C22H26FNO3S/c1-5-6-12-28(3,4)27-21-11-10-15(13-18(21)23)19-14-17-16(22(25)24-19)8-7-9-20(17)26-2/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,25)
InChIKeyURTOWZOTOUFUOZ-UHFFFAOYSA-N
XLogP5.50
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

5-methoxy-3-(4-methylphenyl)-2H-isoquinolin-1-one
CID 76284556
3-{4-[(Dimethylamino)methyl]phenyl}-5-Methoxyisoquinolin-1(2h)-One
CID 91810427
6-fluoro-3-(2-methoxyphenyl)-2H-isoquinolin-1-one
CID 166628842
7-methoxy-3-(3-methoxyphenyl)-2H-isoquinolin-1-one
CID 166631327
N-[4-(3,5-Dimethyl-benzoyl)-tetrahydro-thiopyran-4-yl]-3-methoxy-2-methyl-benzamide
CID 44298540
3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one
CID 44575038
N-{2-[(4-fluorobenzyl)sulfanyl]-2-methylpropyl}-3-methoxybenzenecarboxamide
CID 1479728
N-[3-(4-fluorobenzoyl)pentan-3-yl]-3-methoxy-2-methylbenzamide
CID 10316281
3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one
CID 44575142
7-methoxy-3-(4-methoxyphenyl)isoquinoline-1(2H)-one
CID 53380668
3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one
CID 122205440
3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one
CID 66546447

Frequently Asked Questions

What is the IUPAC name of 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one (CID 144805895) is 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one is CCCCS(C)(C)Oc1ccc(-c2cc3c(OC)cccc3c(=O)[nH]2)cc1F.
What is the InChIKey of 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one?
The InChIKey is URTOWZOTOUFUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-5-6-12-28(3,4)27-21-11-10-15(13-18(21)23)19-14-17-16(22(25)24-19)8-7-9-20(17)26-2/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one?
3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one has a molecular weight of 403.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[butyl(dimethyl)-λ4-sulfanyl]oxy-3-fluorophenyl]-5-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 144805895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).