(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C22H21BrN2O4 — CID 24588390

IUPAC(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccc(-c2ccc(Br)cc2)o1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H21BrN2O4/c1-13(25-21(27)17-4-2-3-5-18(17)22(25)28)20(26)24-12-16-10-11-19(29-16)14-6-8-15(23)9-7-14/h2-3,6-11,13,17-18H,4-5,12H2,1H3,(H,24,26)/t13-,17?,18?/m0/s1
InChIKeyBCSRZTWLBHCMHA-TZYSRNFLSA-N
MW457.32 g/mol
LogP3.66
Rot. Bonds5

About (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 24588390) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID24588390
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccc(-c2ccc(Br)cc2)o1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H21BrN2O4/c1-13(25-21(27)17-4-2-3-5-18(17)22(25)28)20(26)24-12-16-10-11-19(29-16)14-6-8-15(23)9-7-14/h2-3,6-11,13,17-18H,4-5,12H2,1H3,(H,24,26)/t13-,17?,18?/m0/s1
InChIKeyBCSRZTWLBHCMHA-TZYSRNFLSA-N
XLogP3.66
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2,2-diphenylacetamide
CID 17335196
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methylcyclopropane-1-carboxamide
CID 24588410
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 92784201
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 24598970
N-[[5-(4-bromophenyl)furan-2-yl]methyl]oxolane-2-carboxamide
CID 24646075

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 24588390) is (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is C[C@@H](C(=O)NCc1ccc(-c2ccc(Br)cc2)o1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is BCSRZTWLBHCMHA-TZYSRNFLSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-13(25-21(27)17-4-2-3-5-18(17)22(25)28)20(26)24-12-16-10-11-19(29-16)14-6-8-15(23)9-7-14/h2-3,6-11,13,17-18H,4-5,12H2,1H3,(H,24,26)/t13-,17?,18?/m0/s1.
What are the key properties of (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
(2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 457.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 24588390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).