6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C23H25F3N2O2 — CID 155324505

IUPAC6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2ccccc2)C3=O)CC(C)O1
InChIInChI=1S/C23H25F3N2O2/c1-15-8-9-27(12-16(2)30-15)13-17-10-19-20(21(11-17)23(24,25)26)14-28(22(19)29)18-6-4-3-5-7-18/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3
InChIKeyJWWVTVOBAIQNQL-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.87
Rot. Bonds3

About 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324505) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324505
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2ccccc2)C3=O)CC(C)O1
InChIInChI=1S/C23H25F3N2O2/c1-15-8-9-27(12-16(2)30-15)13-17-10-19-20(21(11-17)23(24,25)26)14-28(22(19)29)18-6-4-3-5-7-18/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3
InChIKeyJWWVTVOBAIQNQL-UHFFFAOYSA-N
XLogP4.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
N-(3-Fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990930
2-{[3-methyl-5-(morpholin-4-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 803852
N-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3238535
N-(3-ethylphenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-4-carboxamide
CID 6622039
N-(3-fluorophenyl)-1-[(3-fluorophenyl)amino]-2-(2-methoxyethyl)-3-oxoisoindoline-5-carboxamide
CID 15945495
N-(4-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 24789982
N-(2,6-dimethylphenyl)-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3236407
N-(2,3-dimethylphenyl)-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3243421
2-(2-Methoxyethyl)-7-[(4-phenylpiperazin-1-yl)carbonyl]isoindolin-1-one
CID 6619600
2-(2-methoxyethyl)-N-(4-methylphenyl)-3-oxoisoindoline-4-carboxamide
CID 15997824
1-methyl-2-(4-morpholin-4-ylphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 49872922

Frequently Asked Questions

What is the IUPAC name of 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324505) is 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2ccccc2)C3=O)CC(C)O1.
What is the InChIKey of 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JWWVTVOBAIQNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-15-8-9-27(12-16(2)30-15)13-17-10-19-20(21(11-17)23(24,25)26)14-28(22(19)29)18-6-4-3-5-7-18/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3.
What are the key properties of 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 418.46 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).