4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H28N2O3 — CID 2950407

IUPAC4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCCC1
InChIInChI=1S/C24H28N2O3/c27-22(25-12-6-1-2-7-13-25)19(14-16-8-4-3-5-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h3-5,8-11,17-21H,1-2,6-7,12-15H2
InChIKeyOHDRKYIAFNMZNY-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.81
Rot. Bonds4

About 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2950407) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2950407
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCCC1
InChIInChI=1S/C24H28N2O3/c27-22(25-12-6-1-2-7-13-25)19(14-16-8-4-3-5-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h3-5,8-11,17-21H,1-2,6-7,12-15H2
InChIKeyOHDRKYIAFNMZNY-UHFFFAOYSA-N
XLogP2.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2950407) is 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCCC1.
What is the InChIKey of 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OHDRKYIAFNMZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-22(25-12-6-1-2-7-13-25)19(14-16-8-4-3-5-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h3-5,8-11,17-21H,1-2,6-7,12-15H2.
What are the key properties of 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 392.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2950407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).