4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C27H25F4N3O3 — CID 90941803

IUPAC4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCN(C)Cc4ccc(F)cc4)CCC3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C27H25F4N3O3/c1-25-10-11-26(37-25,12-13-33(3)15-16-4-6-17(28)7-5-16)22-21(25)23(35)34(24(22)36)18-8-9-20(32-2)19(14-18)27(29,30)31/h4-9,14,35-36H,10-13,15H2,1,3H3
InChIKeySPKGTHGPULTVCX-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.35
Rot. Bonds6

About 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90941803) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90941803
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCN(C)Cc4ccc(F)cc4)CCC3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C27H25F4N3O3/c1-25-10-11-26(37-25,12-13-33(3)15-16-4-6-17(28)7-5-16)22-21(25)23(35)34(24(22)36)18-8-9-20(32-2)19(14-18)27(29,30)31/h4-9,14,35-36H,10-13,15H2,1,3H3
InChIKeySPKGTHGPULTVCX-UHFFFAOYSA-N
XLogP6.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90941803) is 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCN(C)Cc4ccc(F)cc4)CCC3(C)O2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is SPKGTHGPULTVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-25-10-11-26(37-25,12-13-33(3)15-16-4-6-17(28)7-5-16)22-21(25)23(35)34(24(22)36)18-8-9-20(32-2)19(14-18)27(29,30)31/h4-9,14,35-36H,10-13,15H2,1,3H3.
What are the key properties of 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 515.51 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90941803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).