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

C19H24F3N3O3 — CID 154825876

IUPAC5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OCC4CCCOC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)17-15(7-23-24-18(17)26)25-8-13-4-1-5-16(14(13)9-25)28-11-12-3-2-6-27-10-12/h1,4-5,12,15,17,23H,2-3,6-11H2,(H,24,26)
InChIKeyUFPCIORCLPSWEK-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.99
Rot. Bonds4

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

5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825876) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825876
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OCC4CCCOC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)17-15(7-23-24-18(17)26)25-8-13-4-1-5-16(14(13)9-25)28-11-12-3-2-6-27-10-12/h1,4-5,12,15,17,23H,2-3,6-11H2,(H,24,26)
InChIKeyUFPCIORCLPSWEK-UHFFFAOYSA-N
XLogP1.99
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825876) is 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(OCC4CCCOC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is UFPCIORCLPSWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c20-19(21,22)17-15(7-23-24-18(17)26)25-8-13-4-1-5-16(14(13)9-25)28-11-12-3-2-6-27-10-12/h1,4-5,12,15,17,23H,2-3,6-11H2,(H,24,26).
What are the key properties of 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 399.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).