[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate

C20H14N2O6 — CID 99935690

IUPAC[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate
SMILESO=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H14N2O6/c23-18-15-13-8-9-14(27-13)16(15)19(24)22(18)28-20(25)12-7-4-10-21-17(12)26-11-5-2-1-3-6-11/h1-10,13-16H/t13-,14+,15+,16-
InChIKeyCGKUMULTCAAZHU-SYMSYNOKSA-N
MW378.34 g/mol
LogP1.88
Rot. Bonds4

About [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate

[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate (PubChem CID 99935690) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate
PubChem CID99935690
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate
SMILESO=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H14N2O6/c23-18-15-13-8-9-14(27-13)16(15)19(24)22(18)28-20(25)12-7-4-10-21-17(12)26-11-5-2-1-3-6-11/h1-10,13-16H/t13-,14+,15+,16-
InChIKeyCGKUMULTCAAZHU-SYMSYNOKSA-N
XLogP1.88
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate?
The IUPAC name of [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate (CID 99935690) is [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate.
What is the SMILES notation for [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate?
The canonical SMILES for [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate is O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1)c1cccnc1Oc1ccccc1.
What is the InChIKey of [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate?
The InChIKey is CGKUMULTCAAZHU-SYMSYNOKSA-N. The full InChI is InChI=1S/C20H14N2O6/c23-18-15-13-8-9-14(27-13)16(15)19(24)22(18)28-20(25)12-7-4-10-21-17(12)26-11-5-2-1-3-6-11/h1-10,13-16H/t13-,14+,15+,16-.
What are the key properties of [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate?
[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 99935690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).