methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate

C17H13F2N3O5 — CID 149089839

IUPACmethyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(ON)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H13F2N3O5/c1-24-15(23)9-5-6-12-11(7-9)21-16(27-20)22(12)8-10-3-2-4-13-14(10)26-17(18,19)25-13/h2-7H,8,20H2,1H3
InChIKeyQRYWEAXZXGMBLS-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate

methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 149089839) has the molecular formula C17H13F2N3O5 and a molecular weight of 377.30 g/mol. Its IUPAC name is methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
PubChem CID149089839
Molecular FormulaC17H13F2N3O5
Molecular Weight377.30 g/mol
Exact Mass377.08
IUPAC Namemethyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(ON)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H13F2N3O5/c1-24-15(23)9-5-6-12-11(7-9)21-16(27-20)22(12)8-10-3-2-4-13-14(10)26-17(18,19)25-13/h2-7H,8,20H2,1H3
InChIKeyQRYWEAXZXGMBLS-UHFFFAOYSA-N
XLogP2.45
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid
CID 130293607
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide
CID 130293546
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
CID 146256896
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
CID 146256883
trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate
CID 146256860
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide
CID 146256846
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130293618
N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277497
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277476
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 162606029
methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
CID 130293602
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate
CID 159918246

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate (CID 149089839) is methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(ON)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
The InChIKey is QRYWEAXZXGMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O5/c1-24-15(23)9-5-6-12-11(7-9)21-16(27-20)22(12)8-10-3-2-4-13-14(10)26-17(18,19)25-13/h2-7H,8,20H2,1H3.
What are the key properties of methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate?
methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 377.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 149089839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).