[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate

C17H15F3N2O6 — CID 87073739

IUPAC[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)c1ccc(C(=O)NC2=CC(=O)C3OC3C2OC(=O)C(F)(F)F)c(O)c1
InChIInChI=1S/C17H15F3N2O6/c1-22(2)7-3-4-8(10(23)5-7)15(25)21-9-6-11(24)13-14(27-13)12(9)28-16(26)17(18,19)20/h3-6,12-14,23H,1-2H3,(H,21,25)
InChIKeyBHYRBNKUFQOSPU-UHFFFAOYSA-N
MW400.31 g/mol
LogP0.90
Rot. Bonds4

About [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate

[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87073739) has the molecular formula C17H15F3N2O6 and a molecular weight of 400.31 g/mol. Its IUPAC name is [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
PubChem CID87073739
Molecular FormulaC17H15F3N2O6
Molecular Weight400.31 g/mol
Exact Mass400.09
IUPAC Name[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)c1ccc(C(=O)NC2=CC(=O)C3OC3C2OC(=O)C(F)(F)F)c(O)c1
InChIInChI=1S/C17H15F3N2O6/c1-22(2)7-3-4-8(10(23)5-7)15(25)21-9-6-11(24)13-14(27-13)12(9)28-16(26)17(18,19)20/h3-6,12-14,23H,1-2H3,(H,21,25)
InChIKeyBHYRBNKUFQOSPU-UHFFFAOYSA-N
XLogP0.90
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate (CID 87073739) is [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate is CN(C)c1ccc(C(=O)NC2=CC(=O)C3OC3C2OC(=O)C(F)(F)F)c(O)c1.
What is the InChIKey of [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is BHYRBNKUFQOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O6/c1-22(2)7-3-4-8(10(23)5-7)15(25)21-9-6-11(24)13-14(27-13)12(9)28-16(26)17(18,19)20/h3-6,12-14,23H,1-2H3,(H,21,25).
What are the key properties of [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 400.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87073739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).