3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one

C18H8BrN3O — CID 10872144

IUPAC3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
SMILESO=C1c2nccc(Br)c2-c2nc3ccccc3c3ccnc1c23
InChIInChI=1S/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H
InChIKeyASOVTXPXTGIJGF-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.15
Rot. Bonds

About 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one

3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one (PubChem CID 10872144) has the molecular formula C18H8BrN3O and a molecular weight of 362.19 g/mol. Its IUPAC name is 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one.

Molecular Properties

Compound Name3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
PubChem CID10872144
Molecular FormulaC18H8BrN3O
Molecular Weight362.19 g/mol
Exact Mass360.99
IUPAC Name3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
SMILESO=C1c2nccc(Br)c2-c2nc3ccccc3c3ccnc1c23
InChIInChI=1S/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H
InChIKeyASOVTXPXTGIJGF-UHFFFAOYSA-N
XLogP4.15
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
The IUPAC name of 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one (CID 10872144) is 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one.
What is the SMILES notation for 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
The canonical SMILES for 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one is O=C1c2nccc(Br)c2-c2nc3ccccc3c3ccnc1c23.
What is the InChIKey of 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
The InChIKey is ASOVTXPXTGIJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H.
What are the key properties of 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one has a molecular weight of 362.19 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one is sourced from PubChem (CID 10872144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).