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

C19H14N4O3 — CID 2813284

IUPAC5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESO=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1Cc1ccccc1
InChIInChI=1S/C19H14N4O3/c24-18-13-11-22(10-12-5-2-1-3-6-12)19(25)17(13)20-16-9-14(21-23(16)18)15-7-4-8-26-15/h1-9,21H,10-11H2
InChIKeySUABILFKBOYEHK-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.44
Rot. Bonds3

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

5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 2813284) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-benzyl-11-(furan-2-yl)-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-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID2813284
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESO=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1Cc1ccccc1
InChIInChI=1S/C19H14N4O3/c24-18-13-11-22(10-12-5-2-1-3-6-12)19(25)17(13)20-16-9-14(21-23(16)18)15-7-4-8-26-15/h1-9,21H,10-11H2
InChIKeySUABILFKBOYEHK-UHFFFAOYSA-N
XLogP2.44
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11-(furan-2-yl)-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-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 2813284) is 5-benzyl-11-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is O=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is SUABILFKBOYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-18-13-11-22(10-12-5-2-1-3-6-12)19(25)17(13)20-16-9-14(21-23(16)18)15-7-4-8-26-15/h1-9,21H,10-11H2.
What are the key properties of 5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 346.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11-(furan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 2813284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).