[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

C21H17F3N2O5 — CID 68906824

IUPAC[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
SMILESC[C@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(OC(=O)C(F)(F)F)c4ncccc34)C(=O)[C@@H]12
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/h3-6,9,13-14H,7-8H2,1-2H3/t13-,14+,19-,20+
InChIKeyUDTUIFJZMVZUDW-YKLJGAPNSA-N
MW434.37 g/mol
LogP3.15
Rot. Bonds2

About [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

[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 (PubChem CID 68906824) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID68906824
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name[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
SMILESC[C@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(OC(=O)C(F)(F)F)c4ncccc34)C(=O)[C@@H]12
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/h3-6,9,13-14H,7-8H2,1-2H3/t13-,14+,19-,20+
InChIKeyUDTUIFJZMVZUDW-YKLJGAPNSA-N
XLogP3.15
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(OC(=O)C(F)(F)F)c4ncccc34)C(=O)[C@@H]12.
What is the InChIKey of [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?
The InChIKey is UDTUIFJZMVZUDW-YKLJGAPNSA-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/h3-6,9,13-14H,7-8H2,1-2H3/t13-,14+,19-,20+.
What are the key properties of [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?
[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 has a molecular weight of 434.37 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 68906824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).