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Showing NP-Card for furo[2,3-h]quinoline (NP0256541)

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Record Information
Version2.0
Created at2022-09-07 21:24:42 UTC
Updated at2022-09-07 21:24:42 UTC
NP-MRD IDNP0256541
Secondary Accession NumbersNone
Natural Product Identification
Common Namefuro[2,3-h]quinoline
DescriptionFuro[2,3-h]quinoline (8CI,9CI) belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. furo[2,3-h]quinoline is found in Ravenia spectabilis. Based on a literature review very few articles have been published on Furo[2,3-h]quinoline (8CI,9CI).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0256541 (furo[2,3-h]quinoline)


  Mrv1652309072223242D          

 13 15  0  0  0  0            999 V2000
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
Download

3D MOL for NP0256541 (furo[2,3-h]quinoline)

     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.9698   -0.4404    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -1.6013    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -1.5905    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -0.4425    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    0.7326   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.7572   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.9001   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    1.8894   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    0.6929   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    0.4357   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -0.8321    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.4396    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.4857    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -0.5062    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -2.5338    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.6755   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    2.7937   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    2.8203   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.3406    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -2.4847    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  4 13  1  0
 11 19  1  0
 12 20  1  0
  8 18  1  0
  7 17  1  0
  6 16  1  0
  1 14  1  0
  2 15  1  0
M  END
Download

3D SDF for NP0256541 (furo[2,3-h]quinoline)


  Mrv1652309072223242D          

 13 15  0  0  0  0            999 V2000
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O1C=CC2=C1C=CC1=CC=CN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C11H7NO/c1-2-8-3-4-10-9(5-7-13-10)11(8)12-6-1/h1-7H

> <INCHI_KEY>
NBIQERZFHYWUCH-UHFFFAOYSA-N

> <FORMULA>
C11H7NO

> <MOLECULAR_WEIGHT>
169.183

> <EXACT_MASS>
169.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.51850128480695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furo[2,3-h]quinoline

> <JCHEM_LOGP>
2.290023872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.282716248755963

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
48.8204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
furo[2,3-h]quinoline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0256541 (furo[2,3-h]quinoline)

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PDB for NP0256541 (furo[2,3-h]quinoline)
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  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.384   2.127   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.727  -0.076   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9    4                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

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3D PDB for NP0256541 (furo[2,3-h]quinoline)
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SMILES for NP0256541 (furo[2,3-h]quinoline)
O1C=CC2=C1C=CC1=CC=CN=C21
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INCHI for NP0256541 (furo[2,3-h]quinoline)
InChI=1S/C11H7NO/c1-2-8-3-4-10-9(5-7-13-10)11(8)12-6-1/h1-7H
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H7NO
Average Mass169.1830 Da
Monoisotopic Mass169.05276 Da
IUPAC Namefuro[2,3-h]quinoline
Traditional Namefuro[2,3-h]quinoline
CAS Registry NumberNot Available
SMILES
O1C=CC2=C1C=CC1=CC=CN=C21
InChI Identifier
InChI=1S/C11H7NO/c1-2-8-3-4-10-9(5-7-13-10)11(8)12-6-1/h1-7H
InChI KeyNBIQERZFHYWUCH-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 Origin
Species NameSourceReference
Ravenia spectabilisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassNot Available
Direct ParentQuinolines and derivatives  
Alternative Parents
Substituents
  • Quinoline
    • 

  • Benzofuran
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP2.29ChemAxon
pKa (Strongest Basic)3.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.82 m³·mol⁻¹ChemAxon
Polarizability17.52 ųChemAxon
Number of Rings3ChemAxon
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 ID24807299  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66842489  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]