2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide

C26H22N2O4 — CID 163146420

IUPAC2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccccc1[NH+]([O-])O
InChIInChI=1S/C26H22N2O4/c29-25-23-19(17-9-3-1-4-10-17)15-16-20(18-11-5-2-6-12-18)24(23)26(30)27(25)21-13-7-8-14-22(21)28(31)32/h1-16,19-20,23-24,28,31H
InChIKeyLTSDORQTTKJDRU-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.33
Rot. Bonds4

About 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide

2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide (PubChem CID 163146420) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide
PubChem CID163146420
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccccc1[NH+]([O-])O
InChIInChI=1S/C26H22N2O4/c29-25-23-19(17-9-3-1-4-10-17)15-16-20(18-11-5-2-6-12-18)24(23)26(30)27(25)21-13-7-8-14-22(21)28(31)32/h1-16,19-20,23-24,28,31H
InChIKeyLTSDORQTTKJDRU-UHFFFAOYSA-N
XLogP3.33
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide
CID 163136854
(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163146425
N-hydroxy-2-[10-[2-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163174534
(3aR,4S,7R,7aR)-2-(2-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892286
(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6550139
2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163177124
2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
CID 163138818
2-[(15S,19R)-1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163135854
(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11897436
4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3105140
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819
2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163138154

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide (CID 163146420) is 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide is O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide?
The InChIKey is LTSDORQTTKJDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c29-25-23-19(17-9-3-1-4-10-17)15-16-20(18-11-5-2-6-12-18)24(23)26(30)27(25)21-13-7-8-14-22(21)28(31)32/h1-16,19-20,23-24,28,31H.
What are the key properties of 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide?
2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide has a molecular weight of 426.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163146420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).