2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one

C21H24INO3Si — CID 11225645

IUPAC2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one
SMILESCOc1cc2c(I)c([Si](C)(C)C)n(Cc3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C21H24INO3Si/c1-25-17-11-15-16(12-18(17)26-2)20(24)23(13-14-9-7-6-8-10-14)21(19(15)22)27(3,4)5/h6-12H,13H2,1-5H3
InChIKeyKDBBWLFSEMJUAZ-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.22
Rot. Bonds5

About 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one

2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one (PubChem CID 11225645) has the molecular formula C21H24INO3Si and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one
PubChem CID11225645
Molecular FormulaC21H24INO3Si
Molecular Weight493.42 g/mol
Exact Mass493.06
IUPAC Name2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one
SMILESCOc1cc2c(I)c([Si](C)(C)C)n(Cc3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C21H24INO3Si/c1-25-17-11-15-16(12-18(17)26-2)20(24)23(13-14-9-7-6-8-10-14)21(19(15)22)27(3,4)5/h6-12H,13H2,1-5H3
InChIKeyKDBBWLFSEMJUAZ-UHFFFAOYSA-N
XLogP4.22
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
2-(3-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl)acetic acid
CID 95914099
6-benzyl-8,9-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 138585209
3-benzyl-1-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-dione
CID 53370466
2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one
CID 10041877
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
3-benzyl-6-methoxy-1,3-benzoxazine-2,4-dione
CID 131857932
5-ethyl-2,3,8,9-tetramethoxyphenanthridin-6-one
CID 10405159
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-phenylquinazoline-2,4-dione
CID 17172499
1-benzyl-3-(2-methoxyphenyl)-1,8-naphthyridin-2-one
CID 139602460
1-benzyl-6-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 110171948
1-benzyl-4-methoxy-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 122401259

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one?
The IUPAC name of 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one (CID 11225645) is 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one is COc1cc2c(I)c([Si](C)(C)C)n(Cc3ccccc3)c(=O)c2cc1OC.
What is the InChIKey of 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one?
The InChIKey is KDBBWLFSEMJUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO3Si/c1-25-17-11-15-16(12-18(17)26-2)20(24)23(13-14-9-7-6-8-10-14)21(19(15)22)27(3,4)5/h6-12H,13H2,1-5H3.
What are the key properties of 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one?
2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one has a molecular weight of 493.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-iodo-6,7-dimethoxy-3-trimethylsilylisoquinolin-1-one is sourced from PubChem (CID 11225645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).