(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H14FN3O4 — CID 59858072

IUPAC(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ncc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)C3(C)O2)cc1F
InChIInChI=1S/C16H14FN3O4/c1-15-5-9(21)16(2,24-15)11-10(15)13(22)20(14(11)23)7-4-8(17)12(18-3)19-6-7/h4,6,9-11,21H,5H2,1-2H3/t9-,10+,11-,15?,16?/m0/s1
InChIKeyGTGXWEJROCUTCI-OIJFDCEXSA-N
MW331.30 g/mol
LogP1.19
Rot. Bonds1

About (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59858072) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID59858072
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ncc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)C3(C)O2)cc1F
InChIInChI=1S/C16H14FN3O4/c1-15-5-9(21)16(2,24-15)11-10(15)13(22)20(14(11)23)7-4-8(17)12(18-3)19-6-7/h4,6,9-11,21H,5H2,1-2H3/t9-,10+,11-,15?,16?/m0/s1
InChIKeyGTGXWEJROCUTCI-OIJFDCEXSA-N
XLogP1.19
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 59858072) is (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ncc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)C3(C)O2)cc1F.
What is the InChIKey of (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GTGXWEJROCUTCI-OIJFDCEXSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-15-5-9(21)16(2,24-15)11-10(15)13(22)20(14(11)23)7-4-8(17)12(18-3)19-6-7/h4,6,9-11,21H,5H2,1-2H3/t9-,10+,11-,15?,16?/m0/s1.
What are the key properties of (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 331.30 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59858072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).