11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C21H28N4O — CID 166161725

IUPAC11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCC(C)CCN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O/c1-16(2)8-11-24-12-13-25-19-9-10-23(14-17-6-4-3-5-7-17)15-18(19)20(26)22-21(24)25/h3-7,16H,8-15H2,1-2H3
InChIKeyJOBPKWCCQUXOSX-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.67
Rot. Bonds5

About 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161725) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161725
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCC(C)CCN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O/c1-16(2)8-11-24-12-13-25-19-9-10-23(14-17-6-4-3-5-7-17)15-18(19)20(26)22-21(24)25/h3-7,16H,8-15H2,1-2H3
InChIKeyJOBPKWCCQUXOSX-UHFFFAOYSA-N
XLogP2.67
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161725) is 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is CC(C)CCN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1.
What is the InChIKey of 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is JOBPKWCCQUXOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(2)8-11-24-12-13-25-19-9-10-23(14-17-6-4-3-5-7-17)15-18(19)20(26)22-21(24)25/h3-7,16H,8-15H2,1-2H3.
What are the key properties of 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 352.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-(3-methylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).