1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one

C18H13F3N2O5 — CID 90988204

IUPAC1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C(=O)C2O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O5/c1-16-10-11(17(2,28-16)13(25)12(16)24)15(27)23(14(10)26)7-4-5-9(22-3)8(6-7)18(19,20)21/h4-6,12,24,26-27H,1-2H3
InChIKeyIZAZMERWQGYZPM-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.86
Rot. Bonds1

About 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one

1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one (PubChem CID 90988204) has the molecular formula C18H13F3N2O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one.

Molecular Properties

Compound Name1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
PubChem CID90988204
Molecular FormulaC18H13F3N2O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C(=O)C2O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O5/c1-16-10-11(17(2,28-16)13(25)12(16)24)15(27)23(14(10)26)7-4-5-9(22-3)8(6-7)18(19,20)21/h4-6,12,24,26-27H,1-2H3
InChIKeyIZAZMERWQGYZPM-UHFFFAOYSA-N
XLogP2.86
TPSA96.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate
CID 91539301
(5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 137329510
[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 91395650
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90973030
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 59799953
(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 159747092
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
CID 91382107
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
CID 91581960
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one?
The IUPAC name of 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one (CID 90988204) is 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one.
What is the SMILES notation for 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one?
The canonical SMILES for 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C(=O)C2O)cc1C(F)(F)F.
What is the InChIKey of 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one?
The InChIKey is IZAZMERWQGYZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5/c1-16-10-11(17(2,28-16)13(25)12(16)24)15(27)23(14(10)26)7-4-5-9(22-3)8(6-7)18(19,20)21/h4-6,12,24,26-27H,1-2H3.
What are the key properties of 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one?
1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one has a molecular weight of 394.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one is sourced from PubChem (CID 90988204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).