5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one

C14H11N3O — CID 11402137

IUPAC5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
SMILESO=C1NCCc2[nH]c3c(ccc4cnccc43)c21
InChIInChI=1S/C14H11N3O/c18-14-12-10-2-1-8-7-15-5-3-9(8)13(10)17-11(12)4-6-16-14/h1-3,5,7,17H,4,6H2,(H,16,18)
InChIKeyQWQJKPPUDAAQOJ-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.00
Rot. Bonds

About 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one

5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one (PubChem CID 11402137) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one.

Molecular Properties

Compound Name5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
PubChem CID11402137
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
SMILESO=C1NCCc2[nH]c3c(ccc4cnccc43)c21
InChIInChI=1S/C14H11N3O/c18-14-12-10-2-1-8-7-15-5-3-9(8)13(10)17-11(12)4-6-16-14/h1-3,5,7,17H,4,6H2,(H,16,18)
InChIKeyQWQJKPPUDAAQOJ-UHFFFAOYSA-N
XLogP2.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
The IUPAC name of 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one (CID 11402137) is 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one.
What is the SMILES notation for 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
The canonical SMILES for 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one is O=C1NCCc2[nH]c3c(ccc4cnccc43)c21.
What is the InChIKey of 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
The InChIKey is QWQJKPPUDAAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c18-14-12-10-2-1-8-7-15-5-3-9(8)13(10)17-11(12)4-6-16-14/h1-3,5,7,17H,4,6H2,(H,16,18).
What are the key properties of 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one has a molecular weight of 237.26 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one is sourced from PubChem (CID 11402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).