1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one

C13H11N3O — CID 614507

IUPAC1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one
SMILESO=c1c2c([nH]c3nc4ccccc4n13)CCC2
InChIInChI=1S/C13H11N3O/c17-12-8-4-3-6-9(8)14-13-15-10-5-1-2-7-11(10)16(12)13/h1-2,5,7H,3-4,6H2,(H,14,15)
InChIKeyGYNDUJWZFAJEDI-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.66
Rot. Bonds

About 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one

1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one (PubChem CID 614507) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one.

Molecular Properties

Compound Name1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one
PubChem CID614507
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one
SMILESO=c1c2c([nH]c3nc4ccccc4n13)CCC2
InChIInChI=1S/C13H11N3O/c17-12-8-4-3-6-9(8)14-13-15-10-5-1-2-7-11(10)16(12)13/h1-2,5,7H,3-4,6H2,(H,14,15)
InChIKeyGYNDUJWZFAJEDI-UHFFFAOYSA-N
XLogP1.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one?
The IUPAC name of 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one (CID 614507) is 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one.
What is the SMILES notation for 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one?
The canonical SMILES for 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one is O=c1c2c([nH]c3nc4ccccc4n13)CCC2.
What is the InChIKey of 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one?
The InChIKey is GYNDUJWZFAJEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c17-12-8-4-3-6-9(8)14-13-15-10-5-1-2-7-11(10)16(12)13/h1-2,5,7H,3-4,6H2,(H,14,15).
What are the key properties of 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one?
1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one has a molecular weight of 225.25 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one is sourced from PubChem (CID 614507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).