7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C19H20N2O4 — CID 2858662

IUPAC7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(O1)C1C(=O)N(c3ccc(N4CCOCC4)cc3)C(=O)C12
InChIInChI=1S/C19H20N2O4/c1-19-7-6-14(25-19)15-16(19)18(23)21(17(15)22)13-4-2-12(3-5-13)20-8-10-24-11-9-20/h2-7,14-16H,8-11H2,1H3
InChIKeyLTJAGZKGLNGMHB-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.36
Rot. Bonds2

About 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 2858662) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID2858662
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(O1)C1C(=O)N(c3ccc(N4CCOCC4)cc3)C(=O)C12
InChIInChI=1S/C19H20N2O4/c1-19-7-6-14(25-19)15-16(19)18(23)21(17(15)22)13-4-2-12(3-5-13)20-8-10-24-11-9-20/h2-7,14-16H,8-11H2,1H3
InChIKeyLTJAGZKGLNGMHB-UHFFFAOYSA-N
XLogP1.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 2858662) is 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CC12C=CC(O1)C1C(=O)N(c3ccc(N4CCOCC4)cc3)C(=O)C12.
What is the InChIKey of 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LTJAGZKGLNGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-19-7-6-14(25-19)15-16(19)18(23)21(17(15)22)13-4-2-12(3-5-13)20-8-10-24-11-9-20/h2-7,14-16H,8-11H2,1H3.
What are the key properties of 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 340.38 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2858662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).