11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

C21H14N3O+ — CID 158586764

IUPAC11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
SMILESc1ccc(-n2c3[n+](c4oc5ncccc5c42)Cc2ccccc2-3)cc1
InChIInChI=1S/C21H14N3O/c1-2-8-15(9-3-1)24-18-17-11-6-12-22-19(17)25-21(18)23-13-14-7-4-5-10-16(14)20(23)24/h1-12H,13H2/q+1
InChIKeyHRFQAUXWNTVUKZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.09
Rot. Bonds1

About 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (PubChem CID 158586764) has the molecular formula C21H14N3O+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

Molecular Properties

Compound Name11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
PubChem CID158586764
Molecular FormulaC21H14N3O+
Molecular Weight324.36 g/mol
Exact Mass324.11
IUPAC Name11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
SMILESc1ccc(-n2c3[n+](c4oc5ncccc5c42)Cc2ccccc2-3)cc1
InChIInChI=1S/C21H14N3O/c1-2-8-15(9-3-1)24-18-17-11-6-12-22-19(17)25-21(18)23-13-14-7-4-5-10-16(14)20(23)24/h1-12H,13H2/q+1
InChIKeyHRFQAUXWNTVUKZ-UHFFFAOYSA-N
XLogP4.09
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene with MolForge

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Related Compounds

3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 159143843
11-phenyl-9-oxa-7,11,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 160655052
9-methyl-11-phenyl-4,9,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 160976218
11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158203878
3-phenyl-11-oxa-3,8-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158764561
11-methyl-3-oxa-11,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158850078
3-methyl-11-phenyl-3,8,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 162241024
3-methyl-11-phenyl-3,6,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 158318314
11-(trideuteriomethyl)-3-oxa-11,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585243
11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159969889
11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene
CID 159676298
11-(trideuteriomethyl)-3-oxa-7,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158326852

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The IUPAC name of 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (CID 158586764) is 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.
What is the SMILES notation for 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The canonical SMILES for 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is c1ccc(-n2c3[n+](c4oc5ncccc5c42)Cc2ccccc2-3)cc1.
What is the InChIKey of 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The InChIKey is HRFQAUXWNTVUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3O/c1-2-8-15(9-3-1)24-18-17-11-6-12-22-19(17)25-21(18)23-13-14-7-4-5-10-16(14)20(23)24/h1-12H,13H2/q+1.
What are the key properties of 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene has a molecular weight of 324.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is sourced from PubChem (CID 158586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).