N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

C20H23BrN2O3 — CID 112760674

IUPACN-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1cccc(Br)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H23BrN2O3/c1-12(2)10-17(18(24)22-14-7-5-6-13(21)11-14)23-19(25)15-8-3-4-9-16(15)20(23)26/h3-7,11-12,15-17H,8-10H2,1-2H3,(H,22,24)
InChIKeyVACPMNNENRFELZ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.75
Rot. Bonds5

About N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (PubChem CID 112760674) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
PubChem CID112760674
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC NameN-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1cccc(Br)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H23BrN2O3/c1-12(2)10-17(18(24)22-14-7-5-6-13(21)11-14)23-19(25)15-8-3-4-9-16(15)20(23)26/h3-7,11-12,15-17H,8-10H2,1-2H3,(H,22,24)
InChIKeyVACPMNNENRFELZ-UHFFFAOYSA-N
XLogP3.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.75
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-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
CID 124726914
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chloro-4-fluorophenyl)-4-methylpentanamide
CID 51477710
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-oxochromen-6-yl)pentanamide
CID 124840322
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxy-3-fluorophenyl)-4-methylpentanamide
CID 55916647
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
N-tert-butyl-4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]benzamide
CID 46540192
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 124732965
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 46796627
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (CID 112760674) is N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is CC(C)CC(C(=O)Nc1cccc(Br)c1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The InChIKey is VACPMNNENRFELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-12(2)10-17(18(24)22-14-7-5-6-13(21)11-14)23-19(25)15-8-3-4-9-16(15)20(23)26/h3-7,11-12,15-17H,8-10H2,1-2H3,(H,22,24).
What are the key properties of N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide has a molecular weight of 419.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 112760674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).