(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C21H18N2O3 — CID 50897727

IUPAC(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@](CNc4ccccc4)(O3)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C21H18N2O3/c24-19-17-16-11-12-21(26-16,13-22-14-7-3-1-4-8-14)18(17)20(25)23(19)15-9-5-2-6-10-15/h1-12,16-18,22H,13H2/t16-,17+,18-,21+/m0/s1
InChIKeyDVLWUFGRPQZUNT-TWFHAPMSSA-N
MW346.39 g/mol
LogP2.61
Rot. Bonds4

About (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 50897727) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID50897727
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@](CNc4ccccc4)(O3)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C21H18N2O3/c24-19-17-16-11-12-21(26-16,13-22-14-7-3-1-4-8-14)18(17)20(25)23(19)15-9-5-2-6-10-15/h1-12,16-18,22H,13H2/t16-,17+,18-,21+/m0/s1
InChIKeyDVLWUFGRPQZUNT-TWFHAPMSSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100898450
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 98118362
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(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)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
(3aR,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11898307

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 50897727) is (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H]3C=C[C@](CNc4ccccc4)(O3)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DVLWUFGRPQZUNT-TWFHAPMSSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-19-17-16-11-12-21(26-16,13-22-14-7-3-1-4-8-14)18(17)20(25)23(19)15-9-5-2-6-10-15/h1-12,16-18,22H,13H2/t16-,17+,18-,21+/m0/s1.
What are the key properties of (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 346.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 50897727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).