5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C19H24F4N4O3 — CID 154825963

IUPAC5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3c(F)ccc(OCCN4CCOCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C19H24F4N4O3/c20-14-1-2-16(30-8-5-26-3-6-29-7-4-26)13-11-27(10-12(13)14)15-9-24-25-18(28)17(15)19(21,22)23/h1-2,15,17,24H,3-11H2,(H,25,28)
InChIKeyDQGCBSHIUMXLBM-UHFFFAOYSA-N
MW432.42 g/mol
LogP1.03
Rot. Bonds5

About 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825963) has the molecular formula C19H24F4N4O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825963
Molecular FormulaC19H24F4N4O3
Molecular Weight432.42 g/mol
Exact Mass432.18
IUPAC Name5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3c(F)ccc(OCCN4CCOCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C19H24F4N4O3/c20-14-1-2-16(30-8-5-26-3-6-29-7-4-26)13-11-27(10-12(13)14)15-9-24-25-18(28)17(15)19(21,22)23/h1-2,15,17,24H,3-11H2,(H,25,28)
InChIKeyDQGCBSHIUMXLBM-UHFFFAOYSA-N
XLogP1.03
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

US10550105, Example 14
CID 154825681
US10550105, Example 27
CID 154825695
US10550105, Example 28
CID 154825696
US10550105, Example 44
CID 154825714
US10550105, Example 45
CID 154825715
US10550105, Example 48
CID 154825718
US10550105, Example 49
CID 154825719
US10550105, Example 58
CID 154825732
US10550105, Example 199
CID 154825876
US10550105, Example 200
CID 154825877
US10550105, Example 201
CID 154825878
US10550105, Example 202
CID 154825879

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825963) is 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3c(F)ccc(OCCN4CCOCC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is DQGCBSHIUMXLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N4O3/c20-14-1-2-16(30-8-5-26-3-6-29-7-4-26)13-11-27(10-12(13)14)15-9-24-25-18(28)17(15)19(21,22)23/h1-2,15,17,24H,3-11H2,(H,25,28).
What are the key properties of 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 432.42 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).