2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione

C21H25NO3 — CID 69083261

IUPAC2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
SMILESO=C1C=C2CCCCCCC=CCCC=CC=CC(=O)NC(=C1)C2=O
InChIInChI=1S/C21H25NO3/c23-18-15-17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(24)22-19(16-18)21(17)25/h1-2,8,10,12,14-16H,3-7,9,11,13H2,(H,22,24)
InChIKeyWVVWBFUIUJXRSP-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.87
Rot. Bonds

About 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione

2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione (PubChem CID 69083261) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione.

Molecular Properties

Compound Name2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
PubChem CID69083261
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
SMILESO=C1C=C2CCCCCCC=CCCC=CC=CC(=O)NC(=C1)C2=O
InChIInChI=1S/C21H25NO3/c23-18-15-17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(24)22-19(16-18)21(17)25/h1-2,8,10,12,14-16H,3-7,9,11,13H2,(H,22,24)
InChIKeyWVVWBFUIUJXRSP-UHFFFAOYSA-N
XLogP3.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
The IUPAC name of 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione (CID 69083261) is 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione.
What is the SMILES notation for 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
The canonical SMILES for 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione is O=C1C=C2CCCCCCC=CCCC=CC=CC(=O)NC(=C1)C2=O.
What is the InChIKey of 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
The InChIKey is WVVWBFUIUJXRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-18-15-17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(24)22-19(16-18)21(17)25/h1-2,8,10,12,14-16H,3-7,9,11,13H2,(H,22,24).
What are the key properties of 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione has a molecular weight of 339.44 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione is sourced from PubChem (CID 69083261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).