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Showing NP-Card for 3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione (NP0254793)

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Record Information
Version2.0
Created at2022-09-07 19:04:01 UTC
Updated at2022-09-07 19:04:01 UTC
NP-MRD IDNP0254793
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione
Description161200-38-0 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 161200-38-0.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)


  Mrv1652309072221042D          

 13 14  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)

     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0543    2.9113   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    1.6850   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.3419    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.1211    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.0759   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.4489    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.6499    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.6200   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.0507   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -2.8735   -0.0607 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.0315   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.1389   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.7779   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    2.1564   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    0.2045    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -0.0607    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.7978   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -1.9335   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.0197   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    2.1227   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  2  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  8  9  1  0
  2 13  1  0
 11 19  1  0
 12 20  1  0
  5 17  1  0
  5 18  1  0
  4 15  1  0
  4 16  1  0
  3 14  1  0
M  END
Download

3D SDF for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)


  Mrv1652309072221042D          

 13 14  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CNC2=C1C(=O)CCNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7BrN2O2/c9-4-3-11-7-6(4)5(12)1-2-10-8(7)13/h3,11H,1-2H2,(H,10,13)

> <INCHI_KEY>
ZKHBJGRWURQUKB-UHFFFAOYSA-N

> <FORMULA>
C8H7BrN2O2

> <MOLECULAR_WEIGHT>
243.06

> <EXACT_MASS>
241.96909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.163945631597784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4,8-dione

> <JCHEM_LOGP>
0.31218931533333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.709871400222145

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.762713438192499

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7413742286036231

> <JCHEM_POLAR_SURFACE_AREA>
61.96

> <JCHEM_REFRACTIVITY>
50.8353

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-1H,5H,6H,7H-pyrrolo[2,3-c]azepine-4,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)

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PDB for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       5.916   2.848   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.760   1.004   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.916  -3.615   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       3.114  -3.094   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.590   0.862   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8    2                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)
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SMILES for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)
BrC1=CNC2=C1C(=O)CCNC2=O
Download
INCHI for NP0254793 (3-bromo-1h,5h,6h,7h-pyrrolo[2,3-c]azepine-4,8-dione)
InChI=1S/C8H7BrN2O2/c9-4-3-11-7-6(4)5(12)1-2-10-8(7)13/h3,11H,1-2H2,(H,10,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7BrN2O2
Average Mass243.0600 Da
Monoisotopic Mass241.96909 Da
IUPAC Name3-bromo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4,8-dione
Traditional Name3-bromo-1H,5H,6H,7H-pyrrolo[2,3-c]azepine-4,8-dione
CAS Registry NumberNot Available
SMILES
BrC1=CNC2=C1C(=O)CCNC2=O
InChI Identifier
InChI=1S/C8H7BrN2O2/c9-4-3-11-7-6(4)5(12)1-2-10-8(7)13/h3,11H,1-2H2,(H,10,13)
InChI KeyZKHBJGRWURQUKB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroloazepines  
Sub ClassNot Available
Direct ParentPyrroloazepines  
Alternative Parents
Substituents
  • Pyrroloazepine
    • 

  • 2-heteroaryl carboxamide
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Azepine
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Substituted pyrrole
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Vinylogous halide
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactam
    • 

  • Ketone
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.31ChemAxon
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.96 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.84 m³·mol⁻¹ChemAxon
Polarizability19.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9981499  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11806834  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]