6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C23H23F3N2O2 — CID 155324489

IUPAC6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCOCC4(CC4)C3)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)20-11-16(12-27-8-9-30-15-22(14-27)6-7-22)10-18-19(20)13-28(21(18)29)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2
InChIKeyYJHYVWLSVNPTLS-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.48
Rot. Bonds3

About 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324489) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324489
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCOCC4(CC4)C3)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)20-11-16(12-27-8-9-30-15-22(14-27)6-7-22)10-18-19(20)13-28(21(18)29)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2
InChIKeyYJHYVWLSVNPTLS-UHFFFAOYSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-Fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990930
2-(2-Methoxyethyl)-7-[(4-phenylpiperazin-1-yl)carbonyl]isoindolin-1-one
CID 6619600
N-(4-fluorophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 1948717
7-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-2,3-dihydro-1H-isoindol-1-one
CID 6625129
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 3132051
2-(2-Methoxyethyl)-3-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46253522
N-(3-Fluorophenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46253873
N-(4-Fluorophenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46253874
N-(2,5-Difluorophenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46253881
2-(2-methoxyethyl)-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2993599
2-(2-methoxyethyl)-1,3-dioxo-N-[3-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 2230211
N-[3-(2,3-dihydroindol-1-yl)propyl]-N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 4141947

Frequently Asked Questions

What is the IUPAC name of 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324489) is 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CN3CCOCC4(CC4)C3)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YJHYVWLSVNPTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c24-23(25,26)20-11-16(12-27-8-9-30-15-22(14-27)6-7-22)10-18-19(20)13-28(21(18)29)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2.
What are the key properties of 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 416.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).