15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

C21H13N3O — CID 22646470

IUPAC15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
SMILESO=C1c2ncccc2-c2nc(Cc3ccccc3)cc3ccnc1c23
InChIInChI=1S/C21H13N3O/c25-21-19-16(7-4-9-22-19)18-17-14(8-10-23-20(17)21)12-15(24-18)11-13-5-2-1-3-6-13/h1-10,12H,11H2
InChIKeyIRMFBIWEYMABKP-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.83
Rot. Bonds2

About 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one (PubChem CID 22646470) has the molecular formula C21H13N3O and a molecular weight of 323.36 g/mol. Its IUPAC name is 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one.

Molecular Properties

Compound Name15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
PubChem CID22646470
Molecular FormulaC21H13N3O
Molecular Weight323.36 g/mol
Exact Mass323.11
IUPAC Name15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
SMILESO=C1c2ncccc2-c2nc(Cc3ccccc3)cc3ccnc1c23
InChIInChI=1S/C21H13N3O/c25-21-19-16(7-4-9-22-19)18-17-14(8-10-23-20(17)21)12-15(24-18)11-13-5-2-1-3-6-13/h1-10,12H,11H2
InChIKeyIRMFBIWEYMABKP-UHFFFAOYSA-N
XLogP3.83
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one?
The IUPAC name of 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one (CID 22646470) is 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one.
What is the SMILES notation for 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one?
The canonical SMILES for 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one is O=C1c2ncccc2-c2nc(Cc3ccccc3)cc3ccnc1c23.
What is the InChIKey of 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one?
The InChIKey is IRMFBIWEYMABKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O/c25-21-19-16(7-4-9-22-19)18-17-14(8-10-23-20(17)21)12-15(24-18)11-13-5-2-1-3-6-13/h1-10,12H,11H2.
What are the key properties of 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one?
15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one has a molecular weight of 323.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one is sourced from PubChem (CID 22646470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).