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

C20H19ClN4O4 — CID 8816715

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h1-2,5-8,14-15H,3-4,9-11H2,(H,22,26)/t14-,15+
InChIKeyCHQOFRUSHZHYDV-GASCZTMLSA-N
MW414.85 g/mol
LogP2.35
Rot. Bonds6

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 8816715) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID8816715
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h1-2,5-8,14-15H,3-4,9-11H2,(H,22,26)/t14-,15+
InChIKeyCHQOFRUSHZHYDV-GASCZTMLSA-N
XLogP2.35
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 8816715) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is CHQOFRUSHZHYDV-GASCZTMLSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h1-2,5-8,14-15H,3-4,9-11H2,(H,22,26)/t14-,15+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 414.85 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 8816715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).