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Showing NP-Card for 1,3-dihydro-2-benzoxepin-9-ol (NP0219026)

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Record Information
Version2.0
Created at2022-09-05 19:53:13 UTC
Updated at2022-09-05 19:53:13 UTC
NP-MRD IDNP0219026
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3-dihydro-2-benzoxepin-9-ol
DescriptionPenicibenzoxepinol belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Based on a literature review very few articles have been published on Penicibenzoxepinol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)


  Mrv1652309052221532D          

 12 13  0  0  0  0            999 V2000
   -0.1230    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
Download

3D MOL for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5588   -2.3623    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.0641    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.4043   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    0.8665   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    1.5132   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.8678   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.4305    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -1.3240    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.6117    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.1485   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    1.2553   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    1.6727   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -2.7855    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.8916    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.4399   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    2.5350   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -2.1718    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.7783    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -0.1820    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.7106   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    2.0105   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    2.7043   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7  2  1  0
 12  6  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)


  Mrv1652309052221532D          

 12 13  0  0  0  0            999 V2000
   -0.1230    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC2=C1COCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2

> <INCHI_KEY>
LTOWGKVKEKOJKP-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.054302663884556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydro-2-benzoxepin-9-ol

> <JCHEM_LOGP>
1.906600205333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.021339206706903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.182435994701813

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.479200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydro-2-benzoxepin-9-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)

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PDB for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.230   1.557   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.810  -0.135   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)
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SMILES for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)
OC1=CC=CC2=C1COCC=C2
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INCHI for NP0219026 (1,3-dihydro-2-benzoxepin-9-ol)
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10O2
Average Mass162.1880 Da
Monoisotopic Mass162.06808 Da
IUPAC Name1,3-dihydro-2-benzoxepin-9-ol
Traditional Name1,3-dihydro-2-benzoxepin-9-ol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC2=C1COCC=C2
InChI Identifier
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
InChI KeyLTOWGKVKEKOJKP-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 benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzoxepines  
Sub ClassNot Available
Direct ParentBenzoxepines  
Alternative Parents
Substituents
  • Benzoxepine
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP1.91ChemAxon
pKa (Strongest Acidic)9.02ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.48 m³·mol⁻¹ChemAxon
Polarizability17.05 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 ID78435088  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101883288  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]