(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C22H19N3O3 — CID 126301285

IUPAC(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@@]3(C)C=C[C@H]4O3)cc2)cc1
InChIInChI=1S/C22H19N3O3/c1-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25-20(26)18-17-11-12-22(2,28-17)19(18)21(25)27/h3-12,17-19H,1-2H3/b24-23+/t17-,18-,19+,22-/m1/s1
InChIKeyCTDVVEFVYRYJGV-SMWBXKMMSA-N
MW373.41 g/mol
LogP4.24
Rot. Bonds3

About (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 126301285) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID126301285
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@@]3(C)C=C[C@H]4O3)cc2)cc1
InChIInChI=1S/C22H19N3O3/c1-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25-20(26)18-17-11-12-22(2,28-17)19(18)21(25)27/h3-12,17-19H,1-2H3/b24-23+/t17-,18-,19+,22-/m1/s1
InChIKeyCTDVVEFVYRYJGV-SMWBXKMMSA-N
XLogP4.24
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.24
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,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126284059
(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
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126291211
(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-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98068465
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-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98197954

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 126301285) is (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@@]3(C)C=C[C@H]4O3)cc2)cc1.
What is the InChIKey of (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CTDVVEFVYRYJGV-SMWBXKMMSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25-20(26)18-17-11-12-22(2,28-17)19(18)21(25)27/h3-12,17-19H,1-2H3/b24-23+/t17-,18-,19+,22-/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126301285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).