5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene

C17H12ClN3O — CID 135505767

IUPAC5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
SMILES[O-][n+]1c2ccc(Cl)cc2c2n1CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C17H12ClN3O/c18-10-5-6-15-13(9-10)17-16-12(7-8-20(17)21(15)22)11-3-1-2-4-14(11)19-16/h1-6,9,19H,7-8H2
InChIKeyXHAYYWINRNCKBF-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.63
Rot. Bonds

About 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene

5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene (PubChem CID 135505767) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
PubChem CID135505767
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
SMILES[O-][n+]1c2ccc(Cl)cc2c2n1CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C17H12ClN3O/c18-10-5-6-15-13(9-10)17-16-12(7-8-20(17)21(15)22)11-3-1-2-4-14(11)19-16/h1-6,9,19H,7-8H2
InChIKeyXHAYYWINRNCKBF-UHFFFAOYSA-N
XLogP3.63
TPSA47.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 123549263
4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
CID 136693641
1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
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4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene
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2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid
CID 56934261
methyl 3-(5-chloro-2-hydroxybenzoyl)-4,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The IUPAC name of 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene (CID 135505767) is 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene.
What is the SMILES notation for 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The canonical SMILES for 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene is [O-][n+]1c2ccc(Cl)cc2c2n1CCc1c-2[nH]c2ccccc12.
What is the InChIKey of 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The InChIKey is XHAYYWINRNCKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-10-5-6-15-13(9-10)17-16-12(7-8-20(17)21(15)22)11-3-1-2-4-14(11)19-16/h1-6,9,19H,7-8H2.
What are the key properties of 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene has a molecular weight of 309.76 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-oxido-10,20-diaza-9-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene is sourced from PubChem (CID 135505767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).