2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

C18H11N3 — CID 25149045

IUPAC2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESc1ccc2cc3nc4c(ccn5ccnc45)cc3cc2c1
InChIInChI=1S/C18H11N3/c1-2-4-13-11-16-15(9-12(13)3-1)10-14-5-7-21-8-6-19-18(21)17(14)20-16/h1-11H
InChIKeyLCNVGNXYDMRFOF-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.19
Rot. Bonds

About 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (PubChem CID 25149045) has the molecular formula C18H11N3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
PubChem CID25149045
Molecular FormulaC18H11N3
Molecular Weight269.31 g/mol
Exact Mass269.10
IUPAC Name2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESc1ccc2cc3nc4c(ccn5ccnc45)cc3cc2c1
InChIInChI=1S/C18H11N3/c1-2-4-13-11-16-15(9-12(13)3-1)10-14-5-7-21-8-6-19-18(21)17(14)20-16/h1-11H
InChIKeyLCNVGNXYDMRFOF-UHFFFAOYSA-N
XLogP4.19
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The IUPAC name of 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (CID 25149045) is 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is c1ccc2cc3nc4c(ccn5ccnc45)cc3cc2c1.
What is the InChIKey of 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The InChIKey is LCNVGNXYDMRFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3/c1-2-4-13-11-16-15(9-12(13)3-1)10-14-5-7-21-8-6-19-18(21)17(14)20-16/h1-11H.
What are the key properties of 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene has a molecular weight of 269.31 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is sourced from PubChem (CID 25149045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).