4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide

C18H18Cl2N2O3 — CID 8817320

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
SMILESO=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c19-11-7-8-14(20)15(10-11)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,7-8,10,12-13H,3-6,9H2,(H,21,23)/t12-,13-/m1/s1
InChIKeyCNQVEFRXVNYSKV-CHWSQXEVSA-N
MW381.26 g/mol
LogP3.66
Rot. Bonds5

About 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide (PubChem CID 8817320) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
PubChem CID8817320
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
SMILESO=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c19-11-7-8-14(20)15(10-11)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,7-8,10,12-13H,3-6,9H2,(H,21,23)/t12-,13-/m1/s1
InChIKeyCNQVEFRXVNYSKV-CHWSQXEVSA-N
XLogP3.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.66
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,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
N-(2,5-dichlorophenyl)-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17034956
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 8815627
N-(2,5-dichlorophenyl)-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
CID 17035036
6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,5-dichlorophenyl)hexanamide
CID 98105983
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)butanamide
CID 8817479
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
CID 8817453
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)butanamide
CID 8816980

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide (CID 8817320) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide is O=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide?
The InChIKey is CNQVEFRXVNYSKV-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c19-11-7-8-14(20)15(10-11)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,7-8,10,12-13H,3-6,9H2,(H,21,23)/t12-,13-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide has a molecular weight of 381.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide is sourced from PubChem (CID 8817320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).