1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one

C15H13N3O — CID 79294766

IUPAC1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one
SMILESO=C1Nc2cccnc2N2CCc3ccccc3C12
InChIInChI=1S/C15H13N3O/c19-15-13-11-5-2-1-4-10(11)7-9-18(13)14-12(17-15)6-3-8-16-14/h1-6,8,13H,7,9H2,(H,17,19)
InChIKeyQPLLJFQFDLFBQO-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.14
Rot. Bonds

About 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one

1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one (PubChem CID 79294766) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one.

Molecular Properties

Compound Name1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one
PubChem CID79294766
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one
SMILESO=C1Nc2cccnc2N2CCc3ccccc3C12
InChIInChI=1S/C15H13N3O/c19-15-13-11-5-2-1-4-10(11)7-9-18(13)14-12(17-15)6-3-8-16-14/h1-6,8,13H,7,9H2,(H,17,19)
InChIKeyQPLLJFQFDLFBQO-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one?
The IUPAC name of 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one (CID 79294766) is 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one.
What is the SMILES notation for 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one?
The canonical SMILES for 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one is O=C1Nc2cccnc2N2CCc3ccccc3C12.
What is the InChIKey of 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one?
The InChIKey is QPLLJFQFDLFBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15-13-11-5-2-1-4-10(11)7-9-18(13)14-12(17-15)6-3-8-16-14/h1-6,8,13H,7,9H2,(H,17,19).
What are the key properties of 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one?
1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one has a molecular weight of 251.29 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one is sourced from PubChem (CID 79294766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).