[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate

C21H17F3N2O5 — CID 91460905

IUPAC[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(OC(=O)C(F)(F)F)c3ncccc23)c1O
InChIInChI=1S/C21H17F3N2O5/c1-19-7-8-20(2,31-19)14-13(19)16(27)26(17(14)28)11-5-6-12(30-18(29)21(22,23)24)15-10(11)4-3-9-25-15/h3-6,9,27-28H,7-8H2,1-2H3/t19-,20+
InChIKeyRNYCTMDABNBWKJ-BGYRXZFFSA-N
MW434.37 g/mol
LogP4.16
Rot. Bonds2

About [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate

[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate (PubChem CID 91460905) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate
PubChem CID91460905
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(OC(=O)C(F)(F)F)c3ncccc23)c1O
InChIInChI=1S/C21H17F3N2O5/c1-19-7-8-20(2,31-19)14-13(19)16(27)26(17(14)28)11-5-6-12(30-18(29)21(22,23)24)15-10(11)4-3-9-25-15/h3-6,9,27-28H,7-8H2,1-2H3/t19-,20+
InChIKeyRNYCTMDABNBWKJ-BGYRXZFFSA-N
XLogP4.16
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6,8-Dimethoxy-4-methylpyrrolo[3,2-c]quinolin-1-yl)phenol;2,2,2-trifluoroacetic acid
CID 68410300
[4-(6,8-Dimethoxy-4-methylpyrrolo[3,2-c]quinolin-1-yl)phenyl] 2,2,2-trifluoroacetate
CID 68410304
[5-[(3aS,4R,7S,7aR)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate
CID 68906824
(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90766987
(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91455151
(4R,7S)-4,7-dimethyl-2-quinolin-5-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91488235

Frequently Asked Questions

What is the IUPAC name of [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(OC(=O)C(F)(F)F)c3ncccc23)c1O.
What is the InChIKey of [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate?
The InChIKey is RNYCTMDABNBWKJ-BGYRXZFFSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-19-7-8-20(2,31-19)14-13(19)16(27)26(17(14)28)11-5-6-12(30-18(29)21(22,23)24)15-10(11)4-3-9-25-15/h3-6,9,27-28H,7-8H2,1-2H3/t19-,20+.
What are the key properties of [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate?
[5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 434.37 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinolin-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91460905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).