5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C17H18F3N3O4 — CID 154825879

IUPAC5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1OCCC1Oc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)14-11(6-21-22-15(14)24)23-7-9-2-1-3-12(10(9)8-23)27-13-4-5-26-16(13)25/h1-3,11,13-14,21H,4-8H2,(H,22,24)
InChIKeyXVEQLAXAMSHPPI-UHFFFAOYSA-N
MW385.34 g/mol
LogP0.88
Rot. Bonds3

About 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825879) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825879
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1OCCC1Oc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)14-11(6-21-22-15(14)24)23-7-9-2-1-3-12(10(9)8-23)27-13-4-5-26-16(13)25/h1-3,11,13-14,21H,4-8H2,(H,22,24)
InChIKeyXVEQLAXAMSHPPI-UHFFFAOYSA-N
XLogP0.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825879) is 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1OCCC1Oc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is XVEQLAXAMSHPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)14-11(6-21-22-15(14)24)23-7-9-2-1-3-12(10(9)8-23)27-13-4-5-26-16(13)25/h1-3,11,13-14,21H,4-8H2,(H,22,24).
What are the key properties of 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 385.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-oxooxolan-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).