8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

C26H19N3O — CID 118726758

IUPAC8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESO=c1c2nccn2c2c(n1Cc1ccccc1)-c1cccc(-c3ccccc3)c1C2
InChIInChI=1S/C26H19N3O/c30-26-25-27-14-15-28(25)23-16-22-20(19-10-5-2-6-11-19)12-7-13-21(22)24(23)29(26)17-18-8-3-1-4-9-18/h1-15H,16-17H2
InChIKeyZVTWLWCHJUZTIN-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.78
Rot. Bonds3

About 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (PubChem CID 118726758) has the molecular formula C26H19N3O and a molecular weight of 389.46 g/mol. Its IUPAC name is 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
PubChem CID118726758
Molecular FormulaC26H19N3O
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Name8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESO=c1c2nccn2c2c(n1Cc1ccccc1)-c1cccc(-c3ccccc3)c1C2
InChIInChI=1S/C26H19N3O/c30-26-25-27-14-15-28(25)23-16-22-20(19-10-5-2-6-11-19)12-7-13-21(22)24(23)29(26)17-18-8-3-1-4-9-18/h1-15H,16-17H2
InChIKeyZVTWLWCHJUZTIN-UHFFFAOYSA-N
XLogP4.78
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The IUPAC name of 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (CID 118726758) is 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.
What is the SMILES notation for 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The canonical SMILES for 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is O=c1c2nccn2c2c(n1Cc1ccccc1)-c1cccc(-c3ccccc3)c1C2.
What is the InChIKey of 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The InChIKey is ZVTWLWCHJUZTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O/c30-26-25-27-14-15-28(25)23-16-22-20(19-10-5-2-6-11-19)12-7-13-21(22)24(23)29(26)17-18-8-3-1-4-9-18/h1-15H,16-17H2.
What are the key properties of 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one has a molecular weight of 389.46 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-14-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is sourced from PubChem (CID 118726758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).