4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one

C20H20FNO2Si — CID 137330816

IUPAC4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc([SiH3])ccc2OCC2CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H20FNO2Si/c1-22-10-18(16-8-13(21)4-6-15(16)20(22)23)17-9-14(25)5-7-19(17)24-11-12-2-3-12/h4-10,12H,2-3,11H2,1,25H3
InChIKeyLIDMPUZNQNJWBV-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 137330816) has the molecular formula C20H20FNO2Si and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one
PubChem CID137330816
Molecular FormulaC20H20FNO2Si
Molecular Weight353.47 g/mol
Exact Mass353.12
IUPAC Name4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc([SiH3])ccc2OCC2CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H20FNO2Si/c1-22-10-18(16-8-13(21)4-6-15(16)20(22)23)17-9-14(25)5-7-19(17)24-11-12-2-3-12/h4-10,12H,2-3,11H2,1,25H3
InChIKeyLIDMPUZNQNJWBV-UHFFFAOYSA-N
XLogP2.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one (CID 137330816) is 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2cc([SiH3])ccc2OCC2CC2)c2cc(F)ccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is LIDMPUZNQNJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2Si/c1-22-10-18(16-8-13(21)4-6-15(16)20(22)23)17-9-14(25)5-7-19(17)24-11-12-2-3-12/h4-10,12H,2-3,11H2,1,25H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-silylphenyl]-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 137330816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).