1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C18H13N3 — CID 122432894

IUPAC1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc2c(c1)Nc1cccc3c1N2c1ccccc1N3
InChIInChI=1S/C18H13N3/c1-3-10-16-12(6-1)19-14-8-5-9-15-18(14)21(16)17-11-4-2-7-13(17)20-15/h1-11,19-20H
InChIKeyDVDRVGYPVLGWKE-UHFFFAOYSA-N
MW271.32 g/mol
LogP5.27
Rot. Bonds

About 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 122432894) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID122432894
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc2c(c1)Nc1cccc3c1N2c1ccccc1N3
InChIInChI=1S/C18H13N3/c1-3-10-16-12(6-1)19-14-8-5-9-15-18(14)21(16)17-11-4-2-7-13(17)20-15/h1-11,19-20H
InChIKeyDVDRVGYPVLGWKE-UHFFFAOYSA-N
XLogP5.27
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.32
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 122432894) is 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc2c(c1)Nc1cccc3c1N2c1ccccc1N3.
What is the InChIKey of 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is DVDRVGYPVLGWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3/c1-3-10-16-12(6-1)19-14-8-5-9-15-18(14)21(16)17-11-4-2-7-13(17)20-15/h1-11,19-20H.
What are the key properties of 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 271.32 g/mol, XLogP of 5.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 122432894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).