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

C17H20F3N3O3 — CID 154825880

IUPAC5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OC4CCOC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)15-13(6-21-22-16(15)24)23-7-10-2-1-3-14(12(10)8-23)26-11-4-5-25-9-11/h1-3,11,13,15,21H,4-9H2,(H,22,24)
InChIKeyUOIWRFYERBCCJE-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.35
Rot. Bonds3

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

5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825880) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825880
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OC4CCOC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)15-13(6-21-22-16(15)24)23-7-10-2-1-3-14(12(10)8-23)26-11-4-5-25-9-11/h1-3,11,13,15,21H,4-9H2,(H,22,24)
InChIKeyUOIWRFYERBCCJE-UHFFFAOYSA-N
XLogP1.35
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825880) is 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(OC4CCOC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is UOIWRFYERBCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c18-17(19,20)15-13(6-21-22-16(15)24)23-7-10-2-1-3-14(12(10)8-23)26-11-4-5-25-9-11/h1-3,11,13,15,21H,4-9H2,(H,22,24).
What are the key properties of 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 371.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxolan-3-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).