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

C17H17ClN2O3 — CID 8815654

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-11-5-7-12(8-6-11)19-15(21)9-10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,21)/t13-,14+
InChIKeyFHDWFKMNQCORDY-OKILXGFUSA-N
MW332.79 g/mol
LogP2.62
Rot. Bonds4

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide (PubChem CID 8815654) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
PubChem CID8815654
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-11-5-7-12(8-6-11)19-15(21)9-10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,21)/t13-,14+
InChIKeyFHDWFKMNQCORDY-OKILXGFUSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide (CID 8815654) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide?
The InChIKey is FHDWFKMNQCORDY-OKILXGFUSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-11-5-7-12(8-6-11)19-15(21)9-10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,21)/t13-,14+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide has a molecular weight of 332.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-(4-chlorophenyl)propanamide is sourced from PubChem (CID 8815654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).