1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene

C18H21N3 — CID 67843301

IUPAC1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
SMILESC1=CC2=CNC3=C4C(CCC3)C3=CNCC=C3N4C2CC1
InChIInChI=1S/C18H21N3/c1-2-7-16-12(4-1)10-20-15-6-3-5-13-14-11-19-9-8-17(14)21(16)18(13)15/h1,4,8,10-11,13,16,19-20H,2-3,5-7,9H2
InChIKeyJVITVAXZKLZIAF-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.89
Rot. Bonds

About 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene

1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene (PubChem CID 67843301) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene.

Molecular Properties

Compound Name1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
PubChem CID67843301
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
SMILESC1=CC2=CNC3=C4C(CCC3)C3=CNCC=C3N4C2CC1
InChIInChI=1S/C18H21N3/c1-2-7-16-12(4-1)10-20-15-6-3-5-13-14-11-19-9-8-17(14)21(16)18(13)15/h1,4,8,10-11,13,16,19-20H,2-3,5-7,9H2
InChIKeyJVITVAXZKLZIAF-UHFFFAOYSA-N
XLogP2.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The IUPAC name of 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene (CID 67843301) is 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene.
What is the SMILES notation for 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The canonical SMILES for 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene is C1=CC2=CNC3=C4C(CCC3)C3=CNCC=C3N4C2CC1.
What is the InChIKey of 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The InChIKey is JVITVAXZKLZIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-7-16-12(4-1)10-20-15-6-3-5-13-14-11-19-9-8-17(14)21(16)18(13)15/h1,4,8,10-11,13,16,19-20H,2-3,5-7,9H2.
What are the key properties of 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene has a molecular weight of 279.39 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,13-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene is sourced from PubChem (CID 67843301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).