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

C18H22F3N3O3 — CID 154825878

IUPAC5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OCC4CCCO4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)16-14(7-22-23-17(16)25)24-8-11-3-1-5-15(13(11)9-24)27-10-12-4-2-6-26-12/h1,3,5,12,14,16,22H,2,4,6-10H2,(H,23,25)
InChIKeyVTUIEZQMRFRMKP-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.74
Rot. Bonds4

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

5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825878) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825878
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OCC4CCCO4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)16-14(7-22-23-17(16)25)24-8-11-3-1-5-15(13(11)9-24)27-10-12-4-2-6-26-12/h1,3,5,12,14,16,22H,2,4,6-10H2,(H,23,25)
InChIKeyVTUIEZQMRFRMKP-UHFFFAOYSA-N
XLogP1.74
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825878) is 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(OCC4CCCO4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is VTUIEZQMRFRMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c19-18(20,21)16-14(7-22-23-17(16)25)24-8-11-3-1-5-15(13(11)9-24)27-10-12-4-2-6-26-12/h1,3,5,12,14,16,22H,2,4,6-10H2,(H,23,25).
What are the key properties of 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 385.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).