1-(1-triethoxysilylethyl)-2H-azepin-7-one

C14H25NO4Si — CID 19362056

IUPAC1-(1-triethoxysilylethyl)-2H-azepin-7-one
SMILESCCO[Si](OCC)(OCC)C(C)N1CC=CC=CC1=O
InChIInChI=1S/C14H25NO4Si/c1-5-17-20(18-6-2,19-7-3)13(4)15-12-10-8-9-11-14(15)16/h8-11,13H,5-7,12H2,1-4H3
InChIKeyHDMSHLGWAIXPEC-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.92
Rot. Bonds8

About 1-(1-triethoxysilylethyl)-2H-azepin-7-one

1-(1-triethoxysilylethyl)-2H-azepin-7-one (PubChem CID 19362056) has the molecular formula C14H25NO4Si and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(1-triethoxysilylethyl)-2H-azepin-7-one.

Molecular Properties

Compound Name1-(1-triethoxysilylethyl)-2H-azepin-7-one
PubChem CID19362056
Molecular FormulaC14H25NO4Si
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-(1-triethoxysilylethyl)-2H-azepin-7-one
SMILESCCO[Si](OCC)(OCC)C(C)N1CC=CC=CC1=O
InChIInChI=1S/C14H25NO4Si/c1-5-17-20(18-6-2,19-7-3)13(4)15-12-10-8-9-11-14(15)16/h8-11,13H,5-7,12H2,1-4H3
InChIKeyHDMSHLGWAIXPEC-UHFFFAOYSA-N
XLogP1.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.92
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 1-(1-triethoxysilylethyl)-2H-azepin-7-one?
The IUPAC name of 1-(1-triethoxysilylethyl)-2H-azepin-7-one (CID 19362056) is 1-(1-triethoxysilylethyl)-2H-azepin-7-one.
What is the SMILES notation for 1-(1-triethoxysilylethyl)-2H-azepin-7-one?
The canonical SMILES for 1-(1-triethoxysilylethyl)-2H-azepin-7-one is CCO[Si](OCC)(OCC)C(C)N1CC=CC=CC1=O.
What is the InChIKey of 1-(1-triethoxysilylethyl)-2H-azepin-7-one?
The InChIKey is HDMSHLGWAIXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4Si/c1-5-17-20(18-6-2,19-7-3)13(4)15-12-10-8-9-11-14(15)16/h8-11,13H,5-7,12H2,1-4H3.
What are the key properties of 1-(1-triethoxysilylethyl)-2H-azepin-7-one?
1-(1-triethoxysilylethyl)-2H-azepin-7-one has a molecular weight of 299.44 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-triethoxysilylethyl)-2H-azepin-7-one is sourced from PubChem (CID 19362056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).