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

C17H17BrN2O3 — CID 7610266

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H17BrN2O3/c1-10(15(21)19-12-8-6-11(18)7-9-12)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,19,21)/t10-,13-,14+/m0/s1
InChIKeyLVFQGJIFRQWKJC-LEWSCRJBSA-N
MW377.24 g/mol
LogP2.73
Rot. Bonds3

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

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide (PubChem CID 7610266) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
PubChem CID7610266
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H17BrN2O3/c1-10(15(21)19-12-8-6-11(18)7-9-12)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,19,21)/t10-,13-,14+/m0/s1
InChIKeyLVFQGJIFRQWKJC-LEWSCRJBSA-N
XLogP2.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.73
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

N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 129419276
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 124838379
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 6599964
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11908741
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805
(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 24588390
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
CID 51513126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide (CID 7610266) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide?
The InChIKey is LVFQGJIFRQWKJC-LEWSCRJBSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-10(15(21)19-12-8-6-11(18)7-9-12)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,19,21)/t10-,13-,14+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide has a molecular weight of 377.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 7610266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).