5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C21H16N4O2 — CID 2813280

IUPAC5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESO=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1Cc1ccccc1
InChIInChI=1S/C21H16N4O2/c26-20-16-13-24(12-14-7-3-1-4-8-14)21(27)19(16)22-18-11-17(23-25(18)20)15-9-5-2-6-10-15/h1-11,23H,12-13H2
InChIKeyBNYVJZXIAPBSGM-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.85
Rot. Bonds3

About 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 2813280) has the molecular formula C21H16N4O2 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID2813280
Molecular FormulaC21H16N4O2
Molecular Weight356.38 g/mol
Exact Mass356.13
IUPAC Name5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESO=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1Cc1ccccc1
InChIInChI=1S/C21H16N4O2/c26-20-16-13-24(12-14-7-3-1-4-8-14)21(27)19(16)22-18-11-17(23-25(18)20)15-9-5-2-6-10-15/h1-11,23H,12-13H2
InChIKeyBNYVJZXIAPBSGM-UHFFFAOYSA-N
XLogP2.85
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 2813280) is 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is O=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is BNYVJZXIAPBSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-20-16-13-24(12-14-7-3-1-4-8-14)21(27)19(16)22-18-11-17(23-25(18)20)15-9-5-2-6-10-15/h1-11,23H,12-13H2.
What are the key properties of 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 356.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 2813280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).