(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate

C18H9F6NO4 — CID 162550586

IUPAC(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(ON1C(=O)c2ccccc2C2OC21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H9F6NO4/c19-17(20,21)9-5-8(6-10(7-9)18(22,23)24)16(27)29-25-14(26)12-4-2-1-3-11(12)13-15(25)28-13/h1-7,13,15H
InChIKeyLBWWCQHCZIRKSR-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.35
Rot. Bonds2

About (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate

(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate (PubChem CID 162550586) has the molecular formula C18H9F6NO4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate
PubChem CID162550586
Molecular FormulaC18H9F6NO4
Molecular Weight417.26 g/mol
Exact Mass417.04
IUPAC Name(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(ON1C(=O)c2ccccc2C2OC21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H9F6NO4/c19-17(20,21)9-5-8(6-10(7-9)18(22,23)24)16(27)29-25-14(26)12-4-2-1-3-11(12)13-15(25)28-13/h1-7,13,15H
InChIKeyLBWWCQHCZIRKSR-UHFFFAOYSA-N
XLogP4.35
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate (CID 162550586) is (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate is O=C(ON1C(=O)c2ccccc2C2OC21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is LBWWCQHCZIRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6NO4/c19-17(20,21)9-5-8(6-10(7-9)18(22,23)24)16(27)29-25-14(26)12-4-2-1-3-11(12)13-15(25)28-13/h1-7,13,15H.
What are the key properties of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate?
(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 417.26 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 162550586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).