11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C21H17NO3 — CID 2832443

IUPAC11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C21H17NO3/c23-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)22(21(19)25)11-12-6-2-1-3-7-12/h1-9,15,17-19H,10-11H2
InChIKeyHANGWELBRLMRKY-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.64
Rot. Bonds2

About 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 2832443) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID2832443
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C21H17NO3/c23-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)22(21(19)25)11-12-6-2-1-3-7-12/h1-9,15,17-19H,10-11H2
InChIKeyHANGWELBRLMRKY-UHFFFAOYSA-N
XLogP2.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 2832443) is 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is O=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is HANGWELBRLMRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c23-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)22(21(19)25)11-12-6-2-1-3-7-12/h1-9,15,17-19H,10-11H2.
What are the key properties of 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 331.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 2832443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).