1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one

C14H19N3O — CID 159193893

IUPAC1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
SMILESO=C1CN2CCN1CCCCc1cccc(n1)C2
InChIInChI=1S/C14H19N3O/c18-14-11-16-8-9-17(14)7-2-1-4-12-5-3-6-13(10-16)15-12/h3,5-6H,1-2,4,7-11H2
InChIKeyCNDYKQVVUDIXDD-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.06
Rot. Bonds

About 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one

1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one (PubChem CID 159193893) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one.

Molecular Properties

Compound Name1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
PubChem CID159193893
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
SMILESO=C1CN2CCN1CCCCc1cccc(n1)C2
InChIInChI=1S/C14H19N3O/c18-14-11-16-8-9-17(14)7-2-1-4-12-5-3-6-13(10-16)15-12/h3,5-6H,1-2,4,7-11H2
InChIKeyCNDYKQVVUDIXDD-UHFFFAOYSA-N
XLogP1.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
The IUPAC name of 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one (CID 159193893) is 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one.
What is the SMILES notation for 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
The canonical SMILES for 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one is O=C1CN2CCN1CCCCc1cccc(n1)C2.
What is the InChIKey of 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
The InChIKey is CNDYKQVVUDIXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c18-14-11-16-8-9-17(14)7-2-1-4-12-5-3-6-13(10-16)15-12/h3,5-6H,1-2,4,7-11H2.
What are the key properties of 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one has a molecular weight of 245.33 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one is sourced from PubChem (CID 159193893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).