(2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate

C13H11F3N2O6S — CID 86665644

IUPAC(2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate
SMILESO=c1nc(N2CCOCC2)oc2c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C13H11F3N2O6S/c14-13(15,16)25(20,21)24-9-3-1-2-8-10(9)23-12(17-11(8)19)18-4-6-22-7-5-18/h1-3H,4-7H2
InChIKeyDTOQOKSLPCDBGB-UHFFFAOYSA-N
MW380.30 g/mol
LogP1.25
Rot. Bonds3

About (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate

(2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate (PubChem CID 86665644) has the molecular formula C13H11F3N2O6S and a molecular weight of 380.30 g/mol. Its IUPAC name is (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate
PubChem CID86665644
Molecular FormulaC13H11F3N2O6S
Molecular Weight380.30 g/mol
Exact Mass380.03
IUPAC Name(2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate
SMILESO=c1nc(N2CCOCC2)oc2c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C13H11F3N2O6S/c14-13(15,16)25(20,21)24-9-3-1-2-8-10(9)23-12(17-11(8)19)18-4-6-22-7-5-18/h1-3H,4-7H2
InChIKeyDTOQOKSLPCDBGB-UHFFFAOYSA-N
XLogP1.25
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate (CID 86665644) is (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate is O=c1nc(N2CCOCC2)oc2c(OS(=O)(=O)C(F)(F)F)cccc12.
What is the InChIKey of (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate?
The InChIKey is DTOQOKSLPCDBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O6S/c14-13(15,16)25(20,21)24-9-3-1-2-8-10(9)23-12(17-11(8)19)18-4-6-22-7-5-18/h1-3H,4-7H2.
What are the key properties of (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate?
(2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate has a molecular weight of 380.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-4-oxo-1,3-benzoxazin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86665644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).