2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide

C22H20N2O3 — CID 7831659

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3/c25-20(14-24-21(26)18-8-4-5-9-19(18)22(24)27)23-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-7,10-13,18-19H,8-9,14H2,(H,23,25)/t18-,19+
InChIKeyHABIWORJNQAQIR-KDURUIRLSA-N
MW360.41 g/mol
LogP3.24
Rot. Bonds4

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 7831659) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
PubChem CID7831659
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3/c25-20(14-24-21(26)18-8-4-5-9-19(18)22(24)27)23-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-7,10-13,18-19H,8-9,14H2,(H,23,25)/t18-,19+
InChIKeyHABIWORJNQAQIR-KDURUIRLSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 46528559
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8701244
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(1-adamantyl)phenyl]acetamide
CID 7984900
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide (CID 7831659) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide?
The InChIKey is HABIWORJNQAQIR-KDURUIRLSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-20(14-24-21(26)18-8-4-5-9-19(18)22(24)27)23-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-7,10-13,18-19H,8-9,14H2,(H,23,25)/t18-,19+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 360.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 7831659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).