[3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate

C18H11F3N2O6 — CID 87095471

IUPAC[3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1=CC(=O)C2OC2C1OC(=O)C(F)(F)F)c1nc2ccccc2cc1O
InChIInChI=1S/C18H11F3N2O6/c19-18(20,21)17(27)29-13-9(6-11(25)14-15(13)28-14)23-16(26)12-10(24)5-7-3-1-2-4-8(7)22-12/h1-6,13-15,24H,(H,23,26)
InChIKeyXSTXHUXLVBRBBT-UHFFFAOYSA-N
MW408.29 g/mol
LogP1.38
Rot. Bonds3

About [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate

[3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87095471) has the molecular formula C18H11F3N2O6 and a molecular weight of 408.29 g/mol. Its IUPAC name is [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
PubChem CID87095471
Molecular FormulaC18H11F3N2O6
Molecular Weight408.29 g/mol
Exact Mass408.06
IUPAC Name[3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1=CC(=O)C2OC2C1OC(=O)C(F)(F)F)c1nc2ccccc2cc1O
InChIInChI=1S/C18H11F3N2O6/c19-18(20,21)17(27)29-13-9(6-11(25)14-15(13)28-14)23-16(26)12-10(24)5-7-3-1-2-4-8(7)22-12/h1-6,13-15,24H,(H,23,26)
InChIKeyXSTXHUXLVBRBBT-UHFFFAOYSA-N
XLogP1.38
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 51.38
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-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate (CID 87095471) is [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate is O=C(NC1=CC(=O)C2OC2C1OC(=O)C(F)(F)F)c1nc2ccccc2cc1O.
What is the InChIKey of [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XSTXHUXLVBRBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O6/c19-18(20,21)17(27)29-13-9(6-11(25)14-15(13)28-14)23-16(26)12-10(24)5-7-3-1-2-4-8(7)22-12/h1-6,13-15,24H,(H,23,26).
What are the key properties of [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate?
[3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 408.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hydroxyquinoline-2-carbonyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87095471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).