4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one

C20H19FN2O2S — CID 134310786

IUPAC4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCSc1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O2S/c1-23-10-16(14-6-5-13(21)9-15(14)20(23)24)19-17(25-11-12-3-4-12)7-8-18(22-19)26-2/h5-10,12H,3-4,11H2,1-2H3
InChIKeyGKWIVKWHQUUEOM-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.25
Rot. Bonds5

About 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one

4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 134310786) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID134310786
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCSc1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O2S/c1-23-10-16(14-6-5-13(21)9-15(14)20(23)24)19-17(25-11-12-3-4-12)7-8-18(22-19)26-2/h5-10,12H,3-4,11H2,1-2H3
InChIKeyGKWIVKWHQUUEOM-UHFFFAOYSA-N
XLogP4.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one (CID 134310786) is 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one is CSc1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)n1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is GKWIVKWHQUUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-23-10-16(14-6-5-13(21)9-15(14)20(23)24)19-17(25-11-12-3-4-12)7-8-18(22-19)26-2/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 370.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 134310786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).