(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C20H17F3N2O3 — CID 90766987

IUPAC(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccnc3c(C(F)(F)F)cccc23)c1O
InChIInChI=1S/C20H17F3N2O3/c1-18-7-8-19(2,28-18)14-13(18)16(26)25(17(14)27)12-6-9-24-15-10(12)4-3-5-11(15)20(21,22)23/h3-6,9,26-27H,7-8H2,1-2H3/t18-,19+
InChIKeyWZJMNEVBIKHLOK-KDURUIRLSA-N
MW390.36 g/mol
LogP4.71
Rot. Bonds1

About (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90766987) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90766987
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccnc3c(C(F)(F)F)cccc23)c1O
InChIInChI=1S/C20H17F3N2O3/c1-18-7-8-19(2,28-18)14-13(18)16(26)25(17(14)27)12-6-9-24-15-10(12)4-3-5-11(15)20(21,22)23/h3-6,9,26-27H,7-8H2,1-2H3/t18-,19+
InChIKeyWZJMNEVBIKHLOK-KDURUIRLSA-N
XLogP4.71
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90843589
(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90968915
4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91052234
5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91285169
[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate
CID 91460905
5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90719716
5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90729573
(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90751068
4,7-Dimethyl-2-(2-methyl-3-pyridinyl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90809756
5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90819471
5-[4-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90877756
5-[(4R,7R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90889488

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90766987) is (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccnc3c(C(F)(F)F)cccc23)c1O.
What is the InChIKey of (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is WZJMNEVBIKHLOK-KDURUIRLSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-18-7-8-19(2,28-18)14-13(18)16(26)25(17(14)27)12-6-9-24-15-10(12)4-3-5-11(15)20(21,22)23/h3-6,9,26-27H,7-8H2,1-2H3/t18-,19+.
What are the key properties of (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 390.36 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90766987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).