(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C18H19F3N2O3 — CID 162578949

IUPAC(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCN[C@@]12C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1C1(C)CCC2(C)O1
InChIInChI=1S/C18H19F3N2O3/c1-15-7-8-16(2,26-15)17(22-3)12(15)13(24)23(14(17)25)11-6-4-5-10(9-11)18(19,20)21/h4-6,9,12,22H,7-8H2,1-3H3/t12?,15?,16?,17-/m1/s1
InChIKeyOBBRNPGNDFJLBI-PWKHOYLVSA-N
MW368.36 g/mol
LogP2.49
Rot. Bonds2

About (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 162578949) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID162578949
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCN[C@@]12C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1C1(C)CCC2(C)O1
InChIInChI=1S/C18H19F3N2O3/c1-15-7-8-16(2,26-15)17(22-3)12(15)13(24)23(14(17)25)11-6-4-5-10(9-11)18(19,20)21/h4-6,9,12,22H,7-8H2,1-3H3/t12?,15?,16?,17-/m1/s1
InChIKeyOBBRNPGNDFJLBI-PWKHOYLVSA-N
XLogP2.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 22292598
(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 173091699
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073
methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7269935
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 162549666
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480

Frequently Asked Questions

What is the IUPAC name of (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 162578949) is (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CN[C@@]12C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1C1(C)CCC2(C)O1.
What is the InChIKey of (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OBBRNPGNDFJLBI-PWKHOYLVSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-15-7-8-16(2,26-15)17(22-3)12(15)13(24)23(14(17)25)11-6-4-5-10(9-11)18(19,20)21/h4-6,9,12,22H,7-8H2,1-3H3/t12?,15?,16?,17-/m1/s1.
What are the key properties of (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 368.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 162578949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).