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

C19H20N4O2 — CID 2813282

IUPAC5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)C3=O
InChIInChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3
InChIKeyFEVIKHXUNPKMJB-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.48
Rot. Bonds2

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

5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 2813282) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-benzyl-11-tert-butyl-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-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID2813282
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)C3=O
InChIInChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3
InChIKeyFEVIKHXUNPKMJB-UHFFFAOYSA-N
XLogP2.48
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11-tert-butyl-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-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 2813282) is 5-benzyl-11-tert-butyl-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-tert-butyl-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-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)C3=O.
What is the InChIKey of 5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is FEVIKHXUNPKMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3.
What are the key properties of 5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 336.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 2813282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).