3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one

C12H19N3O — CID 147711505

IUPAC3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one
SMILESO=c1cc2[nH]c(c1)CNCCCCCNC2
InChIInChI=1S/C12H19N3O/c16-12-6-10-8-13-4-2-1-3-5-14-9-11(7-12)15-10/h6-7,13-14H,1-5,8-9H2,(H,15,16)
InChIKeyGUUKSJBSAGJQFQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.74
Rot. Bonds

About 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one

3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one (PubChem CID 147711505) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one.

Molecular Properties

Compound Name3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one
PubChem CID147711505
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one
SMILESO=c1cc2[nH]c(c1)CNCCCCCNC2
InChIInChI=1S/C12H19N3O/c16-12-6-10-8-13-4-2-1-3-5-14-9-11(7-12)15-10/h6-7,13-14H,1-5,8-9H2,(H,15,16)
InChIKeyGUUKSJBSAGJQFQ-UHFFFAOYSA-N
XLogP0.74
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
The IUPAC name of 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one (CID 147711505) is 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one.
What is the SMILES notation for 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
The canonical SMILES for 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one is O=c1cc2[nH]c(c1)CNCCCCCNC2.
What is the InChIKey of 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
The InChIKey is GUUKSJBSAGJQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c16-12-6-10-8-13-4-2-1-3-5-14-9-11(7-12)15-10/h6-7,13-14H,1-5,8-9H2,(H,15,16).
What are the key properties of 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one has a molecular weight of 221.30 g/mol, XLogP of 0.74, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one is sourced from PubChem (CID 147711505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).