1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C11H13N3O — CID 15740882

IUPAC1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESO=C1Nc2cccnc2N2CCCCC12
InChIInChI=1S/C11H13N3O/c15-11-9-5-1-2-7-14(9)10-8(13-11)4-3-6-12-10/h3-4,6,9H,1-2,5,7H2,(H,13,15)
InChIKeyQCSLZKSZLRSSBZ-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.39
Rot. Bonds

About 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 15740882) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID15740882
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESO=C1Nc2cccnc2N2CCCCC12
InChIInChI=1S/C11H13N3O/c15-11-9-5-1-2-7-14(9)10-8(13-11)4-3-6-12-10/h3-4,6,9H,1-2,5,7H2,(H,13,15)
InChIKeyQCSLZKSZLRSSBZ-UHFFFAOYSA-N
XLogP1.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 15740882) is 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is O=C1Nc2cccnc2N2CCCCC12.
What is the InChIKey of 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is QCSLZKSZLRSSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c15-11-9-5-1-2-7-14(9)10-8(13-11)4-3-6-12-10/h3-4,6,9H,1-2,5,7H2,(H,13,15).
What are the key properties of 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 203.25 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 15740882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).