1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one

C27H29NO2Si — CID 134837237

IUPAC1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one
SMILESCON1C(=O)CCCCC1/C=C/[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO2Si/c1-30-28-23(13-11-12-20-27(28)29)21-22-31(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-10,14-19,21-23H,11-13,20H2,1H3/b22-21+
InChIKeyJSKQZSLQYUISFT-QURGRASLSA-N
MW427.62 g/mol
LogP3.58
Rot. Bonds6

About 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one

1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one (PubChem CID 134837237) has the molecular formula C27H29NO2Si and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one.

Molecular Properties

Compound Name1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one
PubChem CID134837237
Molecular FormulaC27H29NO2Si
Molecular Weight427.62 g/mol
Exact Mass427.20
IUPAC Name1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one
SMILESCON1C(=O)CCCCC1/C=C/[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO2Si/c1-30-28-23(13-11-12-20-27(28)29)21-22-31(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-10,14-19,21-23H,11-13,20H2,1H3/b22-21+
InChIKeyJSKQZSLQYUISFT-QURGRASLSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one?
The IUPAC name of 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one (CID 134837237) is 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one.
What is the SMILES notation for 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one?
The canonical SMILES for 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one is CON1C(=O)CCCCC1/C=C/[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one?
The InChIKey is JSKQZSLQYUISFT-QURGRASLSA-N. The full InChI is InChI=1S/C27H29NO2Si/c1-30-28-23(13-11-12-20-27(28)29)21-22-31(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-10,14-19,21-23H,11-13,20H2,1H3/b22-21+.
What are the key properties of 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one?
1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one has a molecular weight of 427.62 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-[(E)-2-triphenylsilylethenyl]azepan-2-one is sourced from PubChem (CID 134837237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).