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

C16H7BrN2O4 — CID 66486829

IUPAC4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid
SMILESO=C(O)c1nc2c(nc1C(=O)O)-c1ccc(Br)c3cccc-2c13
InChIInChI=1S/C16H7BrN2O4/c17-9-5-4-8-10-6(9)2-1-3-7(10)11-12(8)19-14(16(22)23)13(18-11)15(20)21/h1-5H,(H,20,21)(H,22,23)
InChIKeyXYFMWNHEEQWOHF-UHFFFAOYSA-N
MW371.15 g/mol
LogP3.44
Rot. Bonds2

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

4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid (PubChem CID 66486829) has the molecular formula C16H7BrN2O4 and a molecular weight of 371.15 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(15),11,13-octaene-12,13-dicarboxylic acid.

Molecular Properties

Compound Name4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid
PubChem CID66486829
Molecular FormulaC16H7BrN2O4
Molecular Weight371.15 g/mol
Exact Mass369.96
IUPAC Name4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid
SMILESO=C(O)c1nc2c(nc1C(=O)O)-c1ccc(Br)c3cccc-2c13
InChIInChI=1S/C16H7BrN2O4/c17-9-5-4-8-10-6(9)2-1-3-7(10)11-12(8)19-14(16(22)23)13(18-11)15(20)21/h1-5H,(H,20,21)(H,22,23)
InChIKeyXYFMWNHEEQWOHF-UHFFFAOYSA-N
XLogP3.44
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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(15),11,13-octaene-12,13-dicarboxylic acid?
The IUPAC name of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid (CID 66486829) is 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid.
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(15),11,13-octaene-12,13-dicarboxylic acid?
The canonical SMILES for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid is O=C(O)c1nc2c(nc1C(=O)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(15),11,13-octaene-12,13-dicarboxylic acid?
The InChIKey is XYFMWNHEEQWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrN2O4/c17-9-5-4-8-10-6(9)2-1-3-7(10)11-12(8)19-14(16(22)23)13(18-11)15(20)21/h1-5H,(H,20,21)(H,22,23).
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(15),11,13-octaene-12,13-dicarboxylic acid?
4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene-12,13-dicarboxylic acid has a molecular weight of 371.15 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 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(15),11,13-octaene-12,13-dicarboxylic acid is sourced from PubChem (CID 66486829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).