4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one

C21H20FNO3Si — CID 152867272

IUPAC4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc([Si](C)=O)ccc2OCC2CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C21H20FNO3Si/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(27(2)25)6-8-20(18)26-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyTYSBPNQIZJZWGK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.39
Rot. Bonds5

About 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 152867272) has the molecular formula C21H20FNO3Si and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
PubChem CID152867272
Molecular FormulaC21H20FNO3Si
Molecular Weight381.48 g/mol
Exact Mass381.12
IUPAC Name4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc([Si](C)=O)ccc2OCC2CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C21H20FNO3Si/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(27(2)25)6-8-20(18)26-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyTYSBPNQIZJZWGK-UHFFFAOYSA-N
XLogP3.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one (CID 152867272) is 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2cc([Si](C)=O)ccc2OCC2CC2)c2cc(F)ccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is TYSBPNQIZJZWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3Si/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(27(2)25)6-8-20(18)26-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one has a molecular weight of 381.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 152867272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).