3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene

C14H13N3 — CID 135566619

IUPAC3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene
SMILESc1ccc2c3c([nH]c2c1)-c1[nH]ncc1CCC3
InChIInChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)
InChIKeyHBWXPQZQCDQNND-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.05
Rot. Bonds

About 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene

3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene (PubChem CID 135566619) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene.

Molecular Properties

Compound Name3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene
PubChem CID135566619
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene
SMILESc1ccc2c3c([nH]c2c1)-c1[nH]ncc1CCC3
InChIInChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)
InChIKeyHBWXPQZQCDQNND-UHFFFAOYSA-N
XLogP3.05
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene?
The IUPAC name of 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene (CID 135566619) is 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene.
What is the SMILES notation for 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene?
The canonical SMILES for 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene is c1ccc2c3c([nH]c2c1)-c1[nH]ncc1CCC3.
What is the InChIKey of 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene?
The InChIKey is HBWXPQZQCDQNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17).
What are the key properties of 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene?
3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene has a molecular weight of 223.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11,13,15-hexaene is sourced from PubChem (CID 135566619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).