7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C25H22N2O5 — CID 3733257

IUPAC7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(CN5C(=O)C6C7C=CC(C7)C6C5=O)(O4)C3C2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-12-2-6-15(7-3-12)27-23(30)19-16-8-9-25(32-16,20(19)24(27)31)11-26-21(28)17-13-4-5-14(10-13)18(17)22(26)29/h2-9,13-14,16-20H,10-11H2,1H3
InChIKeyGVMWDTYFFKRHRZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.62
Rot. Bonds3

About 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 3733257) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID3733257
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(CN5C(=O)C6C7C=CC(C7)C6C5=O)(O4)C3C2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-12-2-6-15(7-3-12)27-23(30)19-16-8-9-25(32-16,20(19)24(27)31)11-26-21(28)17-13-4-5-14(10-13)18(17)22(26)29/h2-9,13-14,16-20H,10-11H2,1H3
InChIKeyGVMWDTYFFKRHRZ-UHFFFAOYSA-N
XLogP1.62
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302
[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
CID 1286897
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(3aS,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389
(3aR,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11898307
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
(3aR,4S,7R,7aR)-2-(4-acetylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6542555

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 3733257) is 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)C3C4C=CC(CN5C(=O)C6C7C=CC(C7)C6C5=O)(O4)C3C2=O)cc1.
What is the InChIKey of 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GVMWDTYFFKRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-12-2-6-15(7-3-12)27-23(30)19-16-8-9-25(32-16,20(19)24(27)31)11-26-21(28)17-13-4-5-14(10-13)18(17)22(26)29/h2-9,13-14,16-20H,10-11H2,1H3.
What are the key properties of 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 430.46 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 3733257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).