(5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C19H17F3N2O5 — CID 90826531

About (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90826531) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

• Compound Name: (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
• PubChem CID: 90826531
• Molecular Formula: C19H17F3N2O5
• Molecular Weight: 410.35 g/mol
• Exact Mass: 410.11
• IUPAC Name: (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCO)C[C@H]2O)cc1C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O5/c1-17-12(26)8-18(29-17,5-6-25)14-13(17)15(27)24(16(14)28)9-3-4-11(23-2)10(7-9)19(20,21)22/h3-4,7,12,25-28H,5-6,8H2,1H3/t12-,17?,18?/m1/s1
• InChIKey: LYMXHICXSNNBFW-RGZNSWCXSA-N
• XLogP: 3.05
• TPSA: 99.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.35
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The IUPAC name of (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90826531) is (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

What is the SMILES notation for (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The canonical SMILES for (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCO)C[C@H]2O)cc1C(F)(F)F.

What is the InChIKey of (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The InChIKey is LYMXHICXSNNBFW-RGZNSWCXSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-17-12(26)8-18(29-17,5-6-25)14-13(17)15(27)24(16(14)28)9-3-4-11(23-2)10(7-9)19(20,21)22/h3-4,7,12,25-28H,5-6,8H2,1H3/t12-,17?,18?/m1/s1.

What are the key properties of (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

(5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 410.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90826531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).