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

C20H19FN2O4S — CID 118022951

IUPAC4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2nc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H19FN2O4S/c1-23-10-16(15-9-13(21)5-6-14(15)20(23)24)19-17(27-11-12-3-4-12)7-8-18(22-19)28(2,25)26/h5-10,12H,3-4,11H2,1-2H3
InChIKeyQMNWXLRMKOBNTP-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.93
Rot. Bonds5

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

4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 118022951) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
PubChem CID118022951
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2nc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H19FN2O4S/c1-23-10-16(15-9-13(21)5-6-14(15)20(23)24)19-17(27-11-12-3-4-12)7-8-18(22-19)28(2,25)26/h5-10,12H,3-4,11H2,1-2H3
InChIKeyQMNWXLRMKOBNTP-UHFFFAOYSA-N
XLogP2.93
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one (CID 118022951) is 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2nc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(F)ccc2c1=O.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is QMNWXLRMKOBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-23-10-16(15-9-13(21)5-6-14(15)20(23)24)19-17(27-11-12-3-4-12)7-8-18(22-19)28(2,25)26/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one?
4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one has a molecular weight of 402.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).