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Showing NP-Card for 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one (NP0337094)

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Record Information
Version2.0
Created at2024-09-11 09:16:35 UTC
Updated at2024-09-11 09:16:35 UTC
NP-MRD IDNP0337094
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one
Description Based on a literature review very few articles have been published on 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)


  Mrv2104 05262311482D          

 13 14  0  0  0  0            999 V2000
   -0.7658    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
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3D MOL for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

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3D SDF for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

  Mrv2104 05262311482D          

 13 14  0  0  0  0            999 V2000
   -0.7658    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2=C(NCCC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3

> <INCHI_KEY>
PESXRLFXJXVCHS-UHFFFAOYNA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.247

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.30537648763877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one

> <JCHEM_LOGP>
1.6027898960000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.014316129861278

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
55.18370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)
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PDB for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.429   4.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.659   3.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.454   5.092   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.310   6.073   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   12                                                       
CONECT    7    8    9                                                       
CONECT    8    2    7   11                                                  
CONECT    9    5    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    8   10   13                                                  
CONECT   12    6   10                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)
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SMILES for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)
CCC1CC2=C(NCCC=C2)C1=O
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INCHI for NP0337094 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)
InChI=1/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3
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SynonymsNot Available
Chemical FormulaC11H15NO
Average Mass177.2470 Da
Monoisotopic Mass177.11536 Da
IUPAC Name7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one
Traditional Name7-ethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one
CAS Registry NumberNot Available
SMILES
CCC1CC2=C(NCCC=C2)C1=O
InChI Identifier
InChI=1/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3
InChI KeyPESXRLFXJXVCHS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.6ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.18 m³·mol⁻¹ChemAxon
Polarizability20.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available