[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate

C21H20F3N3O5 — CID 91395650

About [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate

[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate (PubChem CID 91395650) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
• PubChem CID: 91395650
• Molecular Formula: C21H20F3N3O5
• Molecular Weight: 451.40 g/mol
• Exact Mass: 451.14
• IUPAC Name: [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2OC(=O)NCC)cc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O5/c1-5-26-18(30)31-13-9-19(2)14-15(20(13,3)32-19)17(29)27(16(14)28)10-6-7-12(25-4)11(8-10)21(22,23)24/h6-8,13,28-29H,5,9H2,1-3H3,(H,26,30)/t13-,19?,20?/m0/s1
• InChIKey: YMFZEKOZZCUDKK-LJLKPOLSSA-N
• XLogP: 4.44
• TPSA: 97.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
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 [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate?

The IUPAC name of [(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) is [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate.

What is the SMILES notation for [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate?

The canonical SMILES for [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2OC(=O)NCC)cc1C(F)(F)F.

What is the InChIKey of [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate?

The InChIKey is YMFZEKOZZCUDKK-LJLKPOLSSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-5-26-18(30)31-13-9-19(2)14-15(20(13,3)32-19)17(29)27(16(14)28)10-6-7-12(25-4)11(8-10)21(22,23)24/h6-8,13,28-29H,5,9H2,1-3H3,(H,26,30)/t13-,19?,20?/m0/s1.

What are the key properties of [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate?

[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate has a molecular weight of 451.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate is sourced from PubChem (CID 91395650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).