(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C21H17N3O3 — CID 126284059

IUPAC(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@@H]12
InChIInChI=1S/C21H17N3O3/c1-21-12-11-16(27-21)17-18(21)20(26)24(19(17)25)15-9-7-14(8-10-15)23-22-13-5-3-2-4-6-13/h2-12,16-18H,1H3/b23-22+/t16-,17-,18-,21+/m1/s1
InChIKeyBQAIXGOLEGHKCG-NPYZTSIZSA-N
MW359.39 g/mol
LogP3.93
Rot. Bonds3

About (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 126284059) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID126284059
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@@H]12
InChIInChI=1S/C21H17N3O3/c1-21-12-11-16(27-21)17-18(21)20(26)24(19(17)25)15-9-7-14(8-10-15)23-22-13-5-3-2-4-6-13/h2-12,16-18H,1H3/b23-22+/t16-,17-,18-,21+/m1/s1
InChIKeyBQAIXGOLEGHKCG-NPYZTSIZSA-N
XLogP3.93
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126301285
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7R,7aS)-2-(4-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2189413
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198283
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98068465
(3aR,4R,7S,7aR)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 40559012
(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763492
4-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98197954
7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2858662

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 126284059) is (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BQAIXGOLEGHKCG-NPYZTSIZSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-21-12-11-16(27-21)17-18(21)20(26)24(19(17)25)15-9-7-14(8-10-15)23-22-13-5-3-2-4-6-13/h2-12,16-18H,1H3/b23-22+/t16-,17-,18-,21+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 359.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126284059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).