(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C19H17F3N2O4 — CID 90723724

IUPAC(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2CO)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c1-17-7-9(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)10-4-5-12(23-3)11(6-10)19(20,21)22/h4-6,9,25-27H,7-8H2,1-2H3/t9-,17?,18?/m0/s1
InChIKeyZFXHWOKYNHLDDZ-OYIUYLHASA-N
MW394.35 g/mol
LogP3.93
Rot. Bonds2

About (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90723724) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90723724
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2CO)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c1-17-7-9(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)10-4-5-12(23-3)11(6-10)19(20,21)22/h4-6,9,25-27H,7-8H2,1-2H3/t9-,17?,18?/m0/s1
InChIKeyZFXHWOKYNHLDDZ-OYIUYLHASA-N
XLogP3.93
TPSA79.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90723724) is (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2CO)cc1C(F)(F)F.
What is the InChIKey of (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is ZFXHWOKYNHLDDZ-OYIUYLHASA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-17-7-9(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)10-4-5-12(23-3)11(6-10)19(20,21)22/h4-6,9,25-27H,7-8H2,1-2H3/t9-,17?,18?/m0/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 394.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90723724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).