(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C20H18N2O3 — CID 98222169

IUPAC(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cccc(Nc3ccccc3)c1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C20H18N2O3/c23-19-17-15-9-10-16(25-15)18(17)20(24)22(19)14-8-4-7-13(11-14)21-12-5-2-1-3-6-12/h1-8,11,15-18,21H,9-10H2/t15-,16-,17-,18+/m0/s1
InChIKeyOFDZLODDQWAVFN-XLAORIBOSA-N
MW334.38 g/mol
LogP3.10
Rot. Bonds3

About (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98222169) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98222169
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cccc(Nc3ccccc3)c1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C20H18N2O3/c23-19-17-15-9-10-16(25-15)18(17)20(24)22(19)14-8-4-7-13(11-14)21-12-5-2-1-3-6-12/h1-8,11,15-18,21H,9-10H2/t15-,16-,17-,18+/m0/s1
InChIKeyOFDZLODDQWAVFN-XLAORIBOSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aR)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98222170
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11896551
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 2933748
(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98063722
2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 3669106
(3aS,4R,7R,7aS)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124762904
(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 125037417
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 22292557
N-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 23306487
N-[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 1216930
N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 7117751

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98222169) is (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Nc3ccccc3)c1)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OFDZLODDQWAVFN-XLAORIBOSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19-17-15-9-10-16(25-15)18(17)20(24)22(19)14-8-4-7-13(11-14)21-12-5-2-1-3-6-12/h1-8,11,15-18,21H,9-10H2/t15-,16-,17-,18+/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 334.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98222169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).