4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one

C23H24FN3O3S — CID 123738561

IUPAC4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(CS(C)=O)c(F)cc3OC)c2c1
InChIInChI=1S/C23H24FN3O3S/c1-26-11-16(10-25)14-5-6-17-18(7-14)20(12-27(2)23(17)28)19-8-15(13-31(4)29)21(24)9-22(19)30-3/h5-12,16,25H,13H2,1-4H3/b25-10+,26-11+
InChIKeyLOHXRONDUZVZCS-CVWNTLDFSA-N
MW441.53 g/mol
LogP3.67
Rot. Bonds7

About 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one

4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one (PubChem CID 123738561) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
PubChem CID123738561
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(CS(C)=O)c(F)cc3OC)c2c1
InChIInChI=1S/C23H24FN3O3S/c1-26-11-16(10-25)14-5-6-17-18(7-14)20(12-27(2)23(17)28)19-8-15(13-31(4)29)21(24)9-22(19)30-3/h5-12,16,25H,13H2,1-4H3/b25-10+,26-11+
InChIKeyLOHXRONDUZVZCS-CVWNTLDFSA-N
XLogP3.67
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one (CID 123738561) is 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one is [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(CS(C)=O)c(F)cc3OC)c2c1.
What is the InChIKey of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
The InChIKey is LOHXRONDUZVZCS-CVWNTLDFSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-26-11-16(10-25)14-5-6-17-18(7-14)20(12-27(2)23(17)28)19-8-15(13-31(4)29)21(24)9-22(19)30-3/h5-12,16,25H,13H2,1-4H3/b25-10+,26-11+.
What are the key properties of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one has a molecular weight of 441.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 123738561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).