(5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol

C23H17ClF3N3O5 — CID 90876268

About (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol

(5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90876268) has the molecular formula C23H17ClF3N3O5 and a molecular weight of 507.85 g/mol. Its IUPAC name is (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

• Compound Name: (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
• PubChem CID: 90876268
• Molecular Formula: C23H17ClF3N3O5
• Molecular Weight: 507.85 g/mol
• Exact Mass: 507.08
• IUPAC Name: (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4ccc(Cl)cn4)C[C@@H](O)C3O2)cc1C(F)(F)F
• InChI: InChI=1S/C23H17ClF3N3O5/c1-28-14-4-3-12(8-13(14)23(25,26)27)30-20(32)17-18(21(30)33)22(9-15(31)19(17)35-22)6-7-34-16-5-2-11(24)10-29-16/h2-5,8,10,15,19,31-33H,6-7,9H2/t15-,19?,22?/m1/s1
• InChIKey: NZAYFSHNOINSIR-DMXYAQSFSA-N
• XLogP: 5.01
• TPSA: 101.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?

The IUPAC name of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol (CID 90876268) is (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol.

What is the SMILES notation for (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?

The canonical SMILES for (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4ccc(Cl)cn4)C[C@@H](O)C3O2)cc1C(F)(F)F.

What is the InChIKey of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?

The InChIKey is NZAYFSHNOINSIR-DMXYAQSFSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5/c1-28-14-4-3-12(8-13(14)23(25,26)27)30-20(32)17-18(21(30)33)22(9-15(31)19(17)35-22)6-7-34-16-5-2-11(24)10-29-16/h2-5,8,10,15,19,31-33H,6-7,9H2/t15-,19?,22?/m1/s1.

What are the key properties of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?

(5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 507.85 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90876268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).