3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide

C23H21BrN2O4 — CID 51512137

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrN2O4/c24-15-5-9-17(10-6-15)30-18-11-7-16(8-12-18)25-21(27)13-14-26-22(28)19-3-1-2-4-20(19)23(26)29/h1-2,5-12,19-20H,3-4,13-14H2,(H,25,27)/t19-,20-/m1/s1
InChIKeyLGRWJXPPHLDSOY-WOJBJXKFSA-N
MW469.34 g/mol
LogP4.52
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide (PubChem CID 51512137) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide
PubChem CID51512137
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrN2O4/c24-15-5-9-17(10-6-15)30-18-11-7-16(8-12-18)25-21(27)13-14-26-22(28)19-3-1-2-4-20(19)23(26)29/h1-2,5-12,19-20H,3-4,13-14H2,(H,25,27)/t19-,20-/m1/s1
InChIKeyLGRWJXPPHLDSOY-WOJBJXKFSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)propanamide
CID 8815654
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 7918663
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide
CID 8835272
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 19916567

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide (CID 51512137) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide?
The InChIKey is LGRWJXPPHLDSOY-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c24-15-5-9-17(10-6-15)30-18-11-7-16(8-12-18)25-21(27)13-14-26-22(28)19-3-1-2-4-20(19)23(26)29/h1-2,5-12,19-20H,3-4,13-14H2,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide has a molecular weight of 469.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide is sourced from PubChem (CID 51512137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).