4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde

C16H7BrN2O2 — CID 145413571

IUPAC4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
SMILESO=Cc1nc2c(nc1C=O)-c1ccc(Br)c3cccc-2c13
InChIInChI=1S/C16H7BrN2O2/c17-11-5-4-10-14-8(11)2-1-3-9(14)15-16(10)19-13(7-21)12(6-20)18-15/h1-7H
InChIKeyQSXZPCIXVWFVND-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.66
Rot. Bonds2

About 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde

4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde (PubChem CID 145413571) has the molecular formula C16H7BrN2O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde.

Molecular Properties

Compound Name4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
PubChem CID145413571
Molecular FormulaC16H7BrN2O2
Molecular Weight339.15 g/mol
Exact Mass337.97
IUPAC Name4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
SMILESO=Cc1nc2c(nc1C=O)-c1ccc(Br)c3cccc-2c13
InChIInChI=1S/C16H7BrN2O2/c17-11-5-4-10-14-8(11)2-1-3-9(14)15-16(10)19-13(7-21)12(6-20)18-15/h1-7H
InChIKeyQSXZPCIXVWFVND-UHFFFAOYSA-N
XLogP3.66
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
The IUPAC name of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde (CID 145413571) is 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde.
What is the SMILES notation for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
The canonical SMILES for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde is O=Cc1nc2c(nc1C=O)-c1ccc(Br)c3cccc-2c13.
What is the InChIKey of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
The InChIKey is QSXZPCIXVWFVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrN2O2/c17-11-5-4-10-14-8(11)2-1-3-9(14)15-16(10)19-13(7-21)12(6-20)18-15/h1-7H.
What are the key properties of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde has a molecular weight of 339.15 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde is sourced from PubChem (CID 145413571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).