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

C18H23F3N4O2 — CID 154825965

IUPAC5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(NC4CCOCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)16-15(8-22-24-17(16)26)25-9-11-2-1-3-14(13(11)10-25)23-12-4-6-27-7-5-12/h1-3,12,15-16,22-23H,4-10H2,(H,24,26)
InChIKeyVIJZFTAITPLTHH-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.77
Rot. Bonds3

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

5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825965) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825965
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(NC4CCOCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)16-15(8-22-24-17(16)26)25-9-11-2-1-3-14(13(11)10-25)23-12-4-6-27-7-5-12/h1-3,12,15-16,22-23H,4-10H2,(H,24,26)
InChIKeyVIJZFTAITPLTHH-UHFFFAOYSA-N
XLogP1.77
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

US10550105, Example 205
CID 154825882
US10550105, Example 253
CID 154825930
US10550105, Example 254
CID 154825931
US10550105, Example 282
CID 154825959
US10550105, Example 294
CID 154825969
US10550105, Example 295
CID 154825970
US10550105, Example 296
CID 154825971
US10550105, Example 297
CID 154825972
US10550105, Example 298
CID 154825973
US10550105, Example 299
CID 154825974
US10550105, Example 300
CID 154825975
US10550105, Example 301
CID 154825976

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825965) is 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(NC4CCOCC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is VIJZFTAITPLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c19-18(20,21)16-15(8-22-24-17(16)26)25-9-11-2-1-3-14(13(11)10-25)23-12-4-6-27-7-5-12/h1-3,12,15-16,22-23H,4-10H2,(H,24,26).
What are the key properties of 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 384.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).