3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene

C15H14N2 — CID 177342756

IUPAC3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene
SMILESc1cc[nH]cccncc2ccccc2cc1
InChIInChI=1S/C15H14N2/c1-2-7-14-8-3-4-9-15(14)13-17-12-6-11-16-10-5-1/h1-13,16H/b2-1-,10-5+,11-6+,14-7+,15-13-,17-12-
InChIKeyPQNPKFFWFHWKGR-IUOGNRCDSA-N
MW222.29 g/mol
LogP3.81
Rot. Bonds

About 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene

3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene (PubChem CID 177342756) has the molecular formula C15H14N2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene
PubChem CID177342756
Molecular FormulaC15H14N2
Molecular Weight222.29 g/mol
Exact Mass222.12
IUPAC Name3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene
SMILESc1cc[nH]cccncc2ccccc2cc1
InChIInChI=1S/C15H14N2/c1-2-7-14-8-3-4-9-15(14)13-17-12-6-11-16-10-5-1/h1-13,16H/b2-1-,10-5+,11-6+,14-7+,15-13-,17-12-
InChIKeyPQNPKFFWFHWKGR-IUOGNRCDSA-N
XLogP3.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene?
The IUPAC name of 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene (CID 177342756) is 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene?
The canonical SMILES for 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene is c1cc[nH]cccncc2ccccc2cc1.
What is the InChIKey of 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene?
The InChIKey is PQNPKFFWFHWKGR-IUOGNRCDSA-N. The full InChI is InChI=1S/C15H14N2/c1-2-7-14-8-3-4-9-15(14)13-17-12-6-11-16-10-5-1/h1-13,16H/b2-1-,10-5+,11-6+,14-7+,15-13-,17-12-.
What are the key properties of 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene?
3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene has a molecular weight of 222.29 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazabicyclo[11.4.0]heptadeca-1,3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 177342756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).