(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol

C16H13FN2O4 — CID 91382107

IUPAC(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)C[C@H](O)C3O2)cc1F
InChIInChI=1S/C16H13FN2O4/c1-16-6-10(20)13(23-16)11-12(16)15(22)19(14(11)21)7-3-4-9(18-2)8(17)5-7/h3-5,10,13,20-22H,6H2,1H3/t10-,13?,16?/m0/s1
InChIKeyIIFDINHZPOVNBG-UFRSZFPASA-N
MW316.29 g/mol
LogP2.63
Rot. Bonds1

About (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol

(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 91382107) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
PubChem CID91382107
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)C[C@H](O)C3O2)cc1F
InChIInChI=1S/C16H13FN2O4/c1-16-6-10(20)13(23-16)11-12(16)15(22)19(14(11)21)7-3-4-9(18-2)8(17)5-7/h3-5,10,13,20-22H,6H2,1H3/t10-,13?,16?/m0/s1
InChIKeyIIFDINHZPOVNBG-UFRSZFPASA-N
XLogP2.63
TPSA79.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.63
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-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol (CID 91382107) is (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)C[C@H](O)C3O2)cc1F.
What is the InChIKey of (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is IIFDINHZPOVNBG-UFRSZFPASA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-16-6-10(20)13(23-16)11-12(16)15(22)19(14(11)21)7-3-4-9(18-2)8(17)5-7/h3-5,10,13,20-22H,6H2,1H3/t10-,13?,16?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol?
(5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 316.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoro-4-isocyanophenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 91382107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).