1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one

C14H11N3O — CID 79291073

IUPAC1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one
SMILESO=C1Nc2cnccc2N2c3ccccc3CC12
InChIInChI=1S/C14H11N3O/c18-14-13-7-9-3-1-2-4-11(9)17(13)12-5-6-15-8-10(12)16-14/h1-6,8,13H,7H2,(H,16,18)
InChIKeyFZHGIIBVYMVRMK-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.10
Rot. Bonds

About 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one

1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one (PubChem CID 79291073) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one.

Molecular Properties

Compound Name1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one
PubChem CID79291073
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one
SMILESO=C1Nc2cnccc2N2c3ccccc3CC12
InChIInChI=1S/C14H11N3O/c18-14-13-7-9-3-1-2-4-11(9)17(13)12-5-6-15-8-10(12)16-14/h1-6,8,13H,7H2,(H,16,18)
InChIKeyFZHGIIBVYMVRMK-UHFFFAOYSA-N
XLogP2.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one?
The IUPAC name of 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one (CID 79291073) is 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one.
What is the SMILES notation for 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one?
The canonical SMILES for 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one is O=C1Nc2cnccc2N2c3ccccc3CC12.
What is the InChIKey of 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one?
The InChIKey is FZHGIIBVYMVRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c18-14-13-7-9-3-1-2-4-11(9)17(13)12-5-6-15-8-10(12)16-14/h1-6,8,13H,7H2,(H,16,18).
What are the key properties of 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one?
1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one has a molecular weight of 237.26 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaen-9-one is sourced from PubChem (CID 79291073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).