2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one

C14H9N3O — CID 164853579

IUPAC2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
SMILESO=c1c2cccnc2nc2n1-c1ccccc1C2
InChIInChI=1S/C14H9N3O/c18-14-10-5-3-7-15-13(10)16-12-8-9-4-1-2-6-11(9)17(12)14/h1-7H,8H2
InChIKeyKAFLUKPHEUKGME-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.68
Rot. Bonds

About 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one

2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one (PubChem CID 164853579) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one.

Molecular Properties

Compound Name2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
PubChem CID164853579
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
SMILESO=c1c2cccnc2nc2n1-c1ccccc1C2
InChIInChI=1S/C14H9N3O/c18-14-10-5-3-7-15-13(10)16-12-8-9-4-1-2-6-11(9)17(12)14/h1-7H,8H2
InChIKeyKAFLUKPHEUKGME-UHFFFAOYSA-N
XLogP1.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The IUPAC name of 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one (CID 164853579) is 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one.
What is the SMILES notation for 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The canonical SMILES for 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one is O=c1c2cccnc2nc2n1-c1ccccc1C2.
What is the InChIKey of 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The InChIKey is KAFLUKPHEUKGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c18-14-10-5-3-7-15-13(10)16-12-8-9-4-1-2-6-11(9)17(12)14/h1-7H,8H2.
What are the key properties of 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one has a molecular weight of 235.25 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one is sourced from PubChem (CID 164853579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).