7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one

C18H16BrN3O — CID 135818871

IUPAC7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one
SMILESO=c1c2c(nc3n1CCc1c-3[nH]c3ccc(Br)cc13)CCCC2
InChIInChI=1S/C18H16BrN3O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)21-14-4-2-1-3-12(14)18(22)23/h5-6,9,20H,1-4,7-8H2
InChIKeyNELSAYFQTQETHT-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.59
Rot. Bonds

About 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one

7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one (PubChem CID 135818871) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one.

Molecular Properties

Compound Name7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one
PubChem CID135818871
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one
SMILESO=c1c2c(nc3n1CCc1c-3[nH]c3ccc(Br)cc13)CCCC2
InChIInChI=1S/C18H16BrN3O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)21-14-4-2-1-3-12(14)18(22)23/h5-6,9,20H,1-4,7-8H2
InChIKeyNELSAYFQTQETHT-UHFFFAOYSA-N
XLogP3.59
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one?
The IUPAC name of 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one (CID 135818871) is 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one.
What is the SMILES notation for 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one?
The canonical SMILES for 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one is O=c1c2c(nc3n1CCc1c-3[nH]c3ccc(Br)cc13)CCCC2.
What is the InChIKey of 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one?
The InChIKey is NELSAYFQTQETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)21-14-4-2-1-3-12(14)18(22)23/h5-6,9,20H,1-4,7-8H2.
What are the key properties of 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one?
7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one has a molecular weight of 370.25 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one is sourced from PubChem (CID 135818871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).