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

C19H17F3N2O4 — CID 90738532

IUPAC(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)c(C)c1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c1-8-10(6-5-9(23-4)12(8)19(20,21)22)24-15(26)13-14(16(24)27)18(3)11(25)7-17(13,2)28-18/h5-6,11,25-27H,7H2,1-3H3/t11-,17?,18?/m0/s1
InChIKeyYZDKDRXVEBVQHP-NVWNAPEYSA-N
MW394.35 g/mol
LogP3.99
Rot. Bonds1

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

(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90738532) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90738532
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)c(C)c1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c1-8-10(6-5-9(23-4)12(8)19(20,21)22)24-15(26)13-14(16(24)27)18(3)11(25)7-17(13,2)28-18/h5-6,11,25-27H,7H2,1-3H3/t11-,17?,18?/m0/s1
InChIKeyYZDKDRXVEBVQHP-NVWNAPEYSA-N
XLogP3.99
TPSA79.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.99
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)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90738532) is (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)c(C)c1C(F)(F)F.
What is the InChIKey of (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is YZDKDRXVEBVQHP-NVWNAPEYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-8-10(6-5-9(23-4)12(8)19(20,21)22)24-15(26)13-14(16(24)27)18(3)11(25)7-17(13,2)28-18/h5-6,11,25-27H,7H2,1-3H3/t11-,17?,18?/m0/s1.
What are the key properties of (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 394.35 g/mol, XLogP of 3.99, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90738532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).