NP-MRD: Showing NP-Card for 3-methylbenzo[b]oxepin-7-carboxylic acid (NP0332451)

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Record Information

Version

2.0

Created at

2024-01-30 08:07:21 UTC

Updated at

2024-09-03 04:19:16 UTC

NP-MRD ID

NP0332451

Natural Product DOI

https://doi.org/10.57994/1694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylbenzo[b]oxepin-7-carboxylic acid

Description

3-Methylbenzo[b]oxepin-7-carboxylic acid 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 3-methylbenzo[b]oxepin-7-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01302408072D          

 15 16  0  0  0  0            999 V2000
   -2.2664   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.6408    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   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
    3.2238   -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
   -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
   -1.5519   -2.4658    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  2 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=COC2=C(C=C(C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c1-8-2-3-9-6-10(12(13)14)4-5-11(9)15-7-8/h2-7H,1H3,(H,13,14)

> <INCHI_KEY>
OEXVZDRBGSSFPE-UHFFFAOYSA-N

> <FORMULA>
C12H10O3

> <MOLECULAR_WEIGHT>
202.209

> <EXACT_MASS>
202.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.75420067754783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-benzoxepine-7-carboxylic acid

> <JCHEM_LOGP>
2.378301954666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.260554474075893

> <JCHEM_PKA_STRONGEST_BASIC>
-5.279028951044341

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.7807

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-benzoxepine-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-24         0                                  
HETATM    1  O   UNK     0      -4.231  -2.293   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.897  -3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.308   0.207   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.018  -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
HETATM   13  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.897  -4.603   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5                                                       
CONECT   13    6   14                                                       
CONECT   14   13    3                                                       
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Value	Source
3-Methylbenzo[b]oxepin-7-carboxylate	Generator

Chemical Formula

C₁₂H₁₀O₃

Average Mass

202.2090 Da

Monoisotopic Mass

202.06299 Da

IUPAC Name

3-methyl-1-benzoxepine-7-carboxylic acid

Traditional Name

3-methyl-1-benzoxepine-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=COC2=C(C=C(C=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C12H10O3/c1-8-2-3-9-6-10(12(13)14)4-5-11(9)15-7-8/h2-7H,1H3,(H,13,14)

InChI Key

OEXVZDRBGSSFPE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Favolaschia xtbgensis TBRC-BCC 18687		Not Available

Chemical Taxonomy

Description

This compound 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).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Not Available

Direct Parent

Benzoxepines

Alternative Parents

Substituents

Benzoxepine
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.38	ChemAxon
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.78 m³·mol⁻¹	ChemAxon
Polarizability	20.75 Å³	ChemAxon
Number of Rings	2	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-methylbenzo[b]oxepin-7-carboxylic acid (NP0332451)

MOL for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

3D MOL for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

3D SDF for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

3D-SDF for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

PDB for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

3D PDB for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

SMILES for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

INCHI for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

Structure for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)

3D Structure for NP0332451 (3-methylbenzo[b]oxepin-7-carboxylic acid)