1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one

C15H9N3O — CID 90254240

IUPAC1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one
SMILESO=c1ccn2c3ccccc3c3ncccc3c2n1
InChIInChI=1S/C15H9N3O/c19-13-7-9-18-12-6-2-1-4-10(12)14-11(15(18)17-13)5-3-8-16-14/h1-9H
InChIKeyPHYFVXPSWQZQHM-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.40
Rot. Bonds

About 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one

1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one (PubChem CID 90254240) has the molecular formula C15H9N3O and a molecular weight of 247.26 g/mol. Its IUPAC name is 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one.

Molecular Properties

Compound Name1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one
PubChem CID90254240
Molecular FormulaC15H9N3O
Molecular Weight247.26 g/mol
Exact Mass247.07
IUPAC Name1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one
SMILESO=c1ccn2c3ccccc3c3ncccc3c2n1
InChIInChI=1S/C15H9N3O/c19-13-7-9-18-12-6-2-1-4-10(12)14-11(15(18)17-13)5-3-8-16-14/h1-9H
InChIKeyPHYFVXPSWQZQHM-UHFFFAOYSA-N
XLogP2.40
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one?
The IUPAC name of 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one (CID 90254240) is 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one.
What is the SMILES notation for 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one?
The canonical SMILES for 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one is O=c1ccn2c3ccccc3c3ncccc3c2n1.
What is the InChIKey of 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one?
The InChIKey is PHYFVXPSWQZQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O/c19-13-7-9-18-12-6-2-1-4-10(12)14-11(15(18)17-13)5-3-8-16-14/h1-9H.
What are the key properties of 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one?
1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one has a molecular weight of 247.26 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one is sourced from PubChem (CID 90254240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).