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

C15H18F3N3O2 — CID 154825916

IUPAC5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCOCC1c2ccccc2CN1C1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C15H18F3N3O2/c1-23-8-12-10-5-3-2-4-9(10)7-21(12)11-6-19-20-14(22)13(11)15(16,17)18/h2-5,11-13,19H,6-8H2,1H3,(H,20,22)
InChIKeyNIRULEVNPCJJEL-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.37
Rot. Bonds3

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

5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825916) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825916
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCOCC1c2ccccc2CN1C1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C15H18F3N3O2/c1-23-8-12-10-5-3-2-4-9(10)7-21(12)11-6-19-20-14(22)13(11)15(16,17)18/h2-5,11-13,19H,6-8H2,1H3,(H,20,22)
InChIKeyNIRULEVNPCJJEL-UHFFFAOYSA-N
XLogP1.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 235
CID 154825912
US10550105, Example 246
CID 154825923
US10550105, Example 247
CID 154825924
US10550105, Example 251
CID 154825928
US10870641, Example 420
CID 156023345
US10550105, Example 207
CID 154825884
[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-fluoro-2-methylphenyl)methyl]hydrazine
CID 105245007
[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-fluoro-2-methylphenyl)methyl]hydrazine
CID 105245045
N-[1-(3,4-difluorophenyl)-2-methoxyethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 133558578
N-(2-methoxy-1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;hydrochloride
CID 133557927

Frequently Asked Questions

What is the IUPAC name of 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825916) is 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is COCC1c2ccccc2CN1C1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is NIRULEVNPCJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-23-8-12-10-5-3-2-4-9(10)7-21(12)11-6-19-20-14(22)13(11)15(16,17)18/h2-5,11-13,19H,6-8H2,1H3,(H,20,22).
What are the key properties of 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 329.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).