4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one

C22H24FNO4S — CID 123411249

IUPAC4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H24FNO4S/c1-3-29(26,27)16-7-9-21(28-13-14-4-5-14)19(11-16)20-12-24(2)22(25)17-8-6-15(23)10-18(17)20/h6-12,14,26-27H,3-5,13H2,1-2H3
InChIKeyIKZNVVCDJJCASV-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.26
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 123411249) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
PubChem CID123411249
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H24FNO4S/c1-3-29(26,27)16-7-9-21(28-13-14-4-5-14)19(11-16)20-12-24(2)22(25)17-8-6-15(23)10-18(17)20/h6-12,14,26-27H,3-5,13H2,1-2H3
InChIKeyIKZNVVCDJJCASV-UHFFFAOYSA-N
XLogP5.26
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one (CID 123411249) is 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one is CCS(O)(O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is IKZNVVCDJJCASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-3-29(26,27)16-7-9-21(28-13-14-4-5-14)19(11-16)20-12-24(2)22(25)17-8-6-15(23)10-18(17)20/h6-12,14,26-27H,3-5,13H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one has a molecular weight of 417.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 123411249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).