2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C11H8N4O — CID 15221247

IUPAC2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2Nc2ncccc21
InChIInChI=1S/C11H8N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H,(H,14,16)(H,12,13,15)
InChIKeyOKGRCXPNGVDSPF-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.79
Rot. Bonds

About 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 15221247) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID15221247
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2Nc2ncccc21
InChIInChI=1S/C11H8N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H,(H,14,16)(H,12,13,15)
InChIKeyOKGRCXPNGVDSPF-UHFFFAOYSA-N
XLogP1.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 15221247) is 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is O=C1Nc2cccnc2Nc2ncccc21.
What is the InChIKey of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is OKGRCXPNGVDSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H,(H,14,16)(H,12,13,15).
What are the key properties of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 212.21 g/mol, XLogP of 1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 15221247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).