1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one

C15H13N3O — CID 79290411

IUPAC1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one
SMILESO=C1Nc2cnccc2N2Cc3ccccc3CC12
InChIInChI=1S/C15H13N3O/c19-15-14-7-10-3-1-2-4-11(10)9-18(14)13-5-6-16-8-12(13)17-15/h1-6,8,14H,7,9H2,(H,17,19)
InChIKeyVVWMVXLTGROQHV-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.97
Rot. Bonds

About 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one

1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one (PubChem CID 79290411) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one.

Molecular Properties

Compound Name1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one
PubChem CID79290411
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one
SMILESO=C1Nc2cnccc2N2Cc3ccccc3CC12
InChIInChI=1S/C15H13N3O/c19-15-14-7-10-3-1-2-4-11(10)9-18(14)13-5-6-16-8-12(13)17-15/h1-6,8,14H,7,9H2,(H,17,19)
InChIKeyVVWMVXLTGROQHV-UHFFFAOYSA-N
XLogP1.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.97
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[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one?
The IUPAC name of 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one (CID 79290411) is 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one.
What is the SMILES notation for 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one?
The canonical SMILES for 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one is O=C1Nc2cnccc2N2Cc3ccccc3CC12.
What is the InChIKey of 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one?
The InChIKey is VVWMVXLTGROQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15-14-7-10-3-1-2-4-11(10)9-18(14)13-5-6-16-8-12(13)17-15/h1-6,8,14H,7,9H2,(H,17,19).
What are the key properties of 1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one?
1,5,8-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one has a molecular weight of 251.29 g/mol, XLogP of 1.97, 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[8.8.0.02,7.012,17]octadeca-2(7),3,5,12,14,16-hexaen-9-one is sourced from PubChem (CID 79290411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).