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

C18H19FN2O3 — CID 2641193

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide
SMILESCc1cc(F)ccc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H19FN2O3/c1-11-10-12(19)6-7-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3,(H,20,22)/t13-,14-/m1/s1
InChIKeyLBDLKHYWIQLPTK-ZIAGYGMSSA-N
MW330.36 g/mol
LogP2.41
Rot. Bonds4

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide (PubChem CID 2641193) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide
PubChem CID2641193
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide
SMILESCc1cc(F)ccc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H19FN2O3/c1-11-10-12(19)6-7-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3,(H,20,22)/t13-,14-/m1/s1
InChIKeyLBDLKHYWIQLPTK-ZIAGYGMSSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.41
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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 51575860
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42906327
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645620
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide (CID 2641193) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide is Cc1cc(F)ccc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
The InChIKey is LBDLKHYWIQLPTK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-11-10-12(19)6-7-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3,(H,20,22)/t13-,14-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide has a molecular weight of 330.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 2641193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).