7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C17H20N4O — CID 129041412

IUPAC7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCN1CCC2=C(C1)C(=O)N(Cc1ccccc1)C1=NCCN12
InChIInChI=1S/C17H20N4O/c1-19-9-7-15-14(12-19)16(22)21(17-18-8-10-20(15)17)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyHMKVXRWLEQYBOF-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.29
Rot. Bonds2

About 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 129041412) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID129041412
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCN1CCC2=C(C1)C(=O)N(Cc1ccccc1)C1=NCCN12
InChIInChI=1S/C17H20N4O/c1-19-9-7-15-14(12-19)16(22)21(17-18-8-10-20(15)17)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyHMKVXRWLEQYBOF-UHFFFAOYSA-N
XLogP1.29
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 129041412) is 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is CN1CCC2=C(C1)C(=O)N(Cc1ccccc1)C1=NCCN12.
What is the InChIKey of 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is HMKVXRWLEQYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-19-9-7-15-14(12-19)16(22)21(17-18-8-10-20(15)17)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 296.37 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 129041412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).