2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide

C20H25FN2O3 — CID 46828413

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O3/c1-12(2)18(13-7-9-14(21)10-8-13)22-17(24)11-23-19(25)15-5-3-4-6-16(15)20(23)26/h7-10,12,15-16,18H,3-6,11H2,1-2H3,(H,22,24)
InChIKeyJHRNHCZYNALGHT-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.81
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide (PubChem CID 46828413) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
PubChem CID46828413
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O3/c1-12(2)18(13-7-9-14(21)10-8-13)22-17(24)11-23-19(25)15-5-3-4-6-16(15)20(23)26/h7-10,12,15-16,18H,3-6,11H2,1-2H3,(H,22,24)
InChIKeyJHRNHCZYNALGHT-UHFFFAOYSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 31735919
2-(azepan-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46657908
(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368157
N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 51214124
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 55468968
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 120505467
1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903905
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
1-cyclopentyl-3-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41327503
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 11937671
(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680177

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide (CID 46828413) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The InChIKey is JHRNHCZYNALGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-12(2)18(13-7-9-14(21)10-8-13)22-17(24)11-23-19(25)15-5-3-4-6-16(15)20(23)26/h7-10,12,15-16,18H,3-6,11H2,1-2H3,(H,22,24).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide has a molecular weight of 360.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 46828413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).