3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene

C16H16N2 — CID 163201044

IUPAC3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene
SMILESC1=NC2=C3CCCCC3=c3ccccc3=CN2C1
InChIInChI=1S/C16H16N2/c1-2-6-13-12(5-1)11-18-10-9-17-16(18)15-8-4-3-7-14(13)15/h1-2,5-6,9,11H,3-4,7-8,10H2
InChIKeyZOXVJQVDMBEODU-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.76
Rot. Bonds

About 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene

3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene (PubChem CID 163201044) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene.

Molecular Properties

Compound Name3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene
PubChem CID163201044
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene
SMILESC1=NC2=C3CCCCC3=c3ccccc3=CN2C1
InChIInChI=1S/C16H16N2/c1-2-6-13-12(5-1)11-18-10-9-17-16(18)15-8-4-3-7-14(13)15/h1-2,5-6,9,11H,3-4,7-8,10H2
InChIKeyZOXVJQVDMBEODU-UHFFFAOYSA-N
XLogP1.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene?
The IUPAC name of 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene (CID 163201044) is 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene.
What is the SMILES notation for 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene?
The canonical SMILES for 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene is C1=NC2=C3CCCCC3=c3ccccc3=CN2C1.
What is the InChIKey of 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene?
The InChIKey is ZOXVJQVDMBEODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-2-6-13-12(5-1)11-18-10-9-17-16(18)15-8-4-3-7-14(13)15/h1-2,5-6,9,11H,3-4,7-8,10H2.
What are the key properties of 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene?
3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene has a molecular weight of 236.32 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1,3,7,9,11,13-hexaene is sourced from PubChem (CID 163201044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).