4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene

C18H21N3 — CID 23049931

IUPAC4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene
SMILESC1=CC2C(CC1)N1C=CN=CC1C1CC=CC3=CCN2C31
InChIInChI=1S/C18H21N3/c1-2-7-16-15(6-1)20-11-9-19-12-17(20)14-5-3-4-13-8-10-21(16)18(13)14/h2-4,7-9,11-12,14-18H,1,5-6,10H2
InChIKeyLAVOAZCVTGJVGU-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.50
Rot. Bonds

About 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene

4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene (PubChem CID 23049931) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene.

Molecular Properties

Compound Name4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene
PubChem CID23049931
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene
SMILESC1=CC2C(CC1)N1C=CN=CC1C1CC=CC3=CCN2C31
InChIInChI=1S/C18H21N3/c1-2-7-16-15(6-1)20-11-9-19-12-17(20)14-5-3-4-13-8-10-21(16)18(13)14/h2-4,7-9,11-12,14-18H,1,5-6,10H2
InChIKeyLAVOAZCVTGJVGU-UHFFFAOYSA-N
XLogP2.50
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene?
The IUPAC name of 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene (CID 23049931) is 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene.
What is the SMILES notation for 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene?
The canonical SMILES for 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene is C1=CC2C(CC1)N1C=CN=CC1C1CC=CC3=CCN2C31.
What is the InChIKey of 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene?
The InChIKey is LAVOAZCVTGJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-7-16-15(6-1)20-11-9-19-12-17(20)14-5-3-4-13-8-10-21(16)18(13)14/h2-4,7-9,11-12,14-18H,1,5-6,10H2.
What are the key properties of 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene?
4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene has a molecular weight of 279.39 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,14-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-3,5,11,16,18-pentaene is sourced from PubChem (CID 23049931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).