1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene

C13H9N3 — CID 134862597

IUPAC1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
SMILESc1ccc2c(c1)Cn1c-2nc2cccnc21
InChIInChI=1S/C13H9N3/c1-2-5-10-9(4-1)8-16-12(10)15-11-6-3-7-14-13(11)16/h1-7H,8H2
InChIKeyHUMCZCBMVRODOP-UHFFFAOYSA-N
MW207.24 g/mol
LogP2.46
Rot. Bonds

About 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene

1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene (PubChem CID 134862597) has the molecular formula C13H9N3 and a molecular weight of 207.24 g/mol. Its IUPAC name is 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene.

Molecular Properties

Compound Name1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
PubChem CID134862597
Molecular FormulaC13H9N3
Molecular Weight207.24 g/mol
Exact Mass207.08
IUPAC Name1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
SMILESc1ccc2c(c1)Cn1c-2nc2cccnc21
InChIInChI=1S/C13H9N3/c1-2-5-10-9(4-1)8-16-12(10)15-11-6-3-7-14-13(11)16/h1-7H,8H2
InChIKeyHUMCZCBMVRODOP-UHFFFAOYSA-N
XLogP2.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
The IUPAC name of 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene (CID 134862597) is 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene.
What is the SMILES notation for 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
The canonical SMILES for 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene is c1ccc2c(c1)Cn1c-2nc2cccnc21.
What is the InChIKey of 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
The InChIKey is HUMCZCBMVRODOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3/c1-2-5-10-9(4-1)8-16-12(10)15-11-6-3-7-14-13(11)16/h1-7H,8H2.
What are the key properties of 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene has a molecular weight of 207.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene is sourced from PubChem (CID 134862597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).