4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide

C22H19ClN2O3 — CID 1346172

IUPAC4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H19ClN2O3/c1-13-2-11-18-19(12-13)22(28)25(21(18)27)17-9-3-14(4-10-17)20(26)24-16-7-5-15(23)6-8-16/h2-10,18-19H,11-12H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyZODHAHCAOMEVAF-RTBURBONSA-N
MW394.86 g/mol
LogP4.44
Rot. Bonds3

About 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide

4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide (PubChem CID 1346172) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
PubChem CID1346172
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H19ClN2O3/c1-13-2-11-18-19(12-13)22(28)25(21(18)27)17-9-3-14(4-10-17)20(26)24-16-7-5-15(23)6-8-16/h2-10,18-19H,11-12H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyZODHAHCAOMEVAF-RTBURBONSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.44
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'}

Analyze 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 7270541
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6924979
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
(3aS,7aS)-2-(4-chlorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 964694

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide?
The IUPAC name of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide (CID 1346172) is 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide.
What is the SMILES notation for 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide?
The canonical SMILES for 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide is CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide?
The InChIKey is ZODHAHCAOMEVAF-RTBURBONSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-13-2-11-18-19(12-13)22(28)25(21(18)27)17-9-3-14(4-10-17)20(26)24-16-7-5-15(23)6-8-16/h2-10,18-19H,11-12H2,1H3,(H,24,26)/t18-,19-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide?
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide has a molecular weight of 394.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide is sourced from PubChem (CID 1346172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).