1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

C13H13N3O — CID 20513183

IUPAC1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESO=C1NCC2NCCc3c2n1c1ccccc31
InChIInChI=1S/C13H13N3O/c17-13-15-7-10-12-9(5-6-14-10)8-3-1-2-4-11(8)16(12)13/h1-4,10,14H,5-7H2,(H,15,17)
InChIKeyKPBFLFZBBDOWLE-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.40
Rot. Bonds

About 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (PubChem CID 20513183) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.

Molecular Properties

Compound Name1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
PubChem CID20513183
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESO=C1NCC2NCCc3c2n1c1ccccc31
InChIInChI=1S/C13H13N3O/c17-13-15-7-10-12-9(5-6-14-10)8-3-1-2-4-11(8)16(12)13/h1-4,10,14H,5-7H2,(H,15,17)
InChIKeyKPBFLFZBBDOWLE-UHFFFAOYSA-N
XLogP1.40
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The IUPAC name of 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (CID 20513183) is 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.
What is the SMILES notation for 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The canonical SMILES for 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is O=C1NCC2NCCc3c2n1c1ccccc31.
What is the InChIKey of 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The InChIKey is KPBFLFZBBDOWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c17-13-15-7-10-12-9(5-6-14-10)8-3-1-2-4-11(8)16(12)13/h1-4,10,14H,5-7H2,(H,15,17).
What are the key properties of 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one has a molecular weight of 227.27 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is sourced from PubChem (CID 20513183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).