4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H17NO2 — CID 4523585

IUPAC4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CCC(C3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H17NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKeyNSWVAVDAYQOYRK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.22
Rot. Bonds2

About 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 4523585) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID4523585
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CCC(C3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H17NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKeyNSWVAVDAYQOYRK-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 4523585) is 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NSWVAVDAYQOYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2.
What are the key properties of 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 255.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 4523585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).