18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

C18H12ClN3O — CID 135492463

IUPAC18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C18H12ClN3O/c19-10-5-6-13-15(9-10)21-17-16-12(7-8-22(17)18(13)23)11-3-1-2-4-14(11)20-16/h1-6,9,20H,7-8H2
InChIKeyMOCSLOZYIMTBSL-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.75
Rot. Bonds

About 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one (PubChem CID 135492463) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one.

Molecular Properties

Compound Name18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
PubChem CID135492463
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C18H12ClN3O/c19-10-5-6-13-15(9-10)21-17-16-12(7-8-22(17)18(13)23)11-3-1-2-4-14(11)20-16/h1-6,9,20H,7-8H2
InChIKeyMOCSLOZYIMTBSL-UHFFFAOYSA-N
XLogP3.75
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The IUPAC name of 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one (CID 135492463) is 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one.
What is the SMILES notation for 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The canonical SMILES for 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one is O=c1c2ccc(Cl)cc2nc2n1CCc1c-2[nH]c2ccccc12.
What is the InChIKey of 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The InChIKey is MOCSLOZYIMTBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-10-5-6-13-15(9-10)21-17-16-12(7-8-22(17)18(13)23)11-3-1-2-4-14(11)20-16/h1-6,9,20H,7-8H2.
What are the key properties of 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one has a molecular weight of 321.77 g/mol, XLogP of 3.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one is sourced from PubChem (CID 135492463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).