4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one

C20H19FN2O3S — CID 134310793

IUPAC4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)=O)ncc2OCC2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C20H19FN2O3S/c1-23-10-17(14-6-5-13(21)7-16(14)20(23)24)15-8-19(27(2)25)22-9-18(15)26-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3
InChIKeyVBGCXKTYTMXQPK-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.27
Rot. Bonds5

About 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one

4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 134310793) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID134310793
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)=O)ncc2OCC2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C20H19FN2O3S/c1-23-10-17(14-6-5-13(21)7-16(14)20(23)24)15-8-19(27(2)25)22-9-18(15)26-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3
InChIKeyVBGCXKTYTMXQPK-UHFFFAOYSA-N
XLogP3.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one (CID 134310793) is 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)=O)ncc2OCC2CC2)c2ccc(F)cc2c1=O.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is VBGCXKTYTMXQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-23-10-17(14-6-5-13(21)7-16(14)20(23)24)15-8-19(27(2)25)22-9-18(15)26-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 386.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 134310793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).