NP-MRD: Showing NP-Card for methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate (NP0325528)

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Record Information

Version

2.0

Created at

2022-09-12 06:20:52 UTC

Updated at

2022-09-12 06:20:52 UTC

NP-MRD ID

NP0325528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate

Description

SCHEMBL13042346 belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. Based on a literature review very few articles have been published on SCHEMBL13042346.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8062    4.6659   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    4.2678   -0.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    2.9855   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    2.2370   -0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.8777   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.0439   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.1715   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.7581   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    0.1248   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    0.3995    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    1.1587   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.4511   -0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.6403   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.6056   -0.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -1.8514   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -2.8517   -1.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -2.0185    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -3.0869    0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.7367    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -3.9634    2.7942 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.3970    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.3430    2.4982 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -0.9773    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.1650   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -0.9166   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    0.7700    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    3.0806   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    0.5417    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    1.3892   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -0.6244   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -4.0128    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  3 12  1  0
 12 11  1  0
 11 10  2  0
 10 23  1  0
 23 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 10  5  1  0
 21 23  1  0
 13 11  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
  2  1  1  0
 12 27  1  0
 18 31  1  0
 14 30  1  0
 13 28  1  0
 13 29  1  0
M  END


  Mrv1652309122208202D          

 22 24  0  0  0  0            999 V2000
    1.1769   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    0.5283    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    0.0571    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    3.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=NC(=N)NC2=C1C1=C(NC(Br)=C1Br)C(=O)NC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Br2N5O3/c1-22-11(21)8-4-3(17-12(15)19-8)2-16-10(20)7-5(4)6(13)9(14)18-7/h18H,2H2,1H3,(H,16,20)(H2,15,17,19)

> <INCHI_KEY>
SFCMPVWUVZLOFH-UHFFFAOYSA-N

> <FORMULA>
C12H9Br2N5O3

> <MOLECULAR_WEIGHT>
431.044

> <EXACT_MASS>
428.907215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
32.68277452114305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate

> <JCHEM_LOGP>
0.7924416553333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.65939556105489

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.78160063559242

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1588986844121547

> <JCHEM_POLAR_SURFACE_AREA>
119.42999999999998

> <JCHEM_REFRACTIVITY>
95.98389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.197  -2.284   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.109  -1.043   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.491   0.368   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.961   0.537   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.404   1.608   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.934   1.438   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.847   2.679   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.377   2.509   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.228   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.698   4.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.785   3.019   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.247   2.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.240   4.124   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.179   3.527   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.050   1.993   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0      -2.216   0.986   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       0.449   1.641   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       0.578   0.107   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       0.524   5.638   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.717   6.550   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.884   6.360   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.297   5.746   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12   18                                                  
CONECT   18   17                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   10                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₉Br₂N₅O₃

Average Mass

431.0440 Da

Monoisotopic Mass

428.90722 Da

IUPAC Name

methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate

Traditional Name

methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=NC(=N)NC2=C1C1=C(NC(Br)=C1Br)C(=O)NC2

InChI Identifier

InChI=1S/C12H9Br2N5O3/c1-22-11(21)8-4-3(17-12(15)19-8)2-16-10(20)7-5(4)6(13)9(14)18-7/h18H,2H2,1H3,(H,16,20)(H2,15,17,19)

InChI Key

SFCMPVWUVZLOFH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Pyrroloazepine
Pyrimidine-6-carboxylic acid
Pyrimidine-6-carboxylic acid or derivatives
2-heteroaryl carboxamide
Aminopyrimidine
Azepine
Aryl bromide
Aryl halide
Substituted pyrrole
Pyrimidine
Heteroaromatic compound
Methyl ester
Pyrrole
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organobromide
Organohalogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.79	ChemAxon
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.98 m³·mol⁻¹	ChemAxon
Polarizability	32.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25168132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate (NP0325528)

MOL for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

3D MOL for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

3D SDF for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

3D-SDF for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

PDB for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

3D PDB for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

SMILES for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

INCHI for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

Structure for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)

3D Structure for NP0325528 (methyl 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylate)