2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene

C13H9N3 — CID 175720533

IUPAC2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene
SMILESc1cc2cccn3c4c(cnc(c1)c24)=NC3
InChIInChI=1S/C13H9N3/c1-3-9-4-2-6-16-8-15-11-7-14-10(5-1)12(9)13(11)16/h1-7H,8H2
InChIKeyHAWQCICBNJWWQO-UHFFFAOYSA-N
MW207.24 g/mol
LogP2.06
Rot. Bonds

About 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene

2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene (PubChem CID 175720533) has the molecular formula C13H9N3 and a molecular weight of 207.24 g/mol. Its IUPAC name is 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene.

Molecular Properties

Compound Name2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene
PubChem CID175720533
Molecular FormulaC13H9N3
Molecular Weight207.24 g/mol
Exact Mass207.08
IUPAC Name2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene
SMILESc1cc2cccn3c4c(cnc(c1)c24)=NC3
InChIInChI=1S/C13H9N3/c1-3-9-4-2-6-16-8-15-11-7-14-10(5-1)12(9)13(11)16/h1-7H,8H2
InChIKeyHAWQCICBNJWWQO-UHFFFAOYSA-N
XLogP2.06
TPSA30.18 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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene?
The IUPAC name of 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene (CID 175720533) is 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene.
What is the SMILES notation for 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene?
The canonical SMILES for 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene is c1cc2cccn3c4c(cnc(c1)c24)=NC3.
What is the InChIKey of 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene?
The InChIKey is HAWQCICBNJWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3/c1-3-9-4-2-6-16-8-15-11-7-14-10(5-1)12(9)13(11)16/h1-7H,8H2.
What are the key properties of 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene?
2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene has a molecular weight of 207.24 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1,5,7,9,11,13,15-heptaene is sourced from PubChem (CID 175720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).