(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione

C23H20BrNO2 — CID 132545663

IUPAC(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
SMILESO=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H20BrNO2/c24-19-10-7-16(8-11-19)20-17-6-9-18(12-17)23(20)14-25(22(27)21(23)26)13-15-4-2-1-3-5-15/h1-11,17-18,20H,12-14H2/t17-,18+,20-,23-/m1/s1
InChIKeyPKHASNAYDQIGEF-DNGCBJQESA-N
MW422.32 g/mol
LogP4.34
Rot. Bonds3

About (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione

(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione (PubChem CID 132545663) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione.

Molecular Properties

Compound Name(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
PubChem CID132545663
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
SMILESO=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H20BrNO2/c24-19-10-7-16(8-11-19)20-17-6-9-18(12-17)23(20)14-25(22(27)21(23)26)13-15-4-2-1-3-5-15/h1-11,17-18,20H,12-14H2/t17-,18+,20-,23-/m1/s1
InChIKeyPKHASNAYDQIGEF-DNGCBJQESA-N
XLogP4.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 134958952
tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579577
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(5R,6R,10S)-2-benzyl-10-hydroxy-6,9-diphenyl-2-azaspiro[4.5]dec-8-ene-3,4-dione
CID 164683005
tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579586
(5R,6S,10S)-2-benzyl-6-(2-chlorophenyl)-10-hydroxy-9-phenyl-2-azaspiro[4.5]dec-8-ene-3,4-dione
CID 164683001
(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 101168414
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
1-benzyl-3-(4-bromophenyl)imidazolidin-2-one
CID 118239025
1-benzyl-4-(4-bromophenyl)-3-phenylazetidin-2-one
CID 101419335
(1R,2R,6R,7R)-4-[(4-bromophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124836504
CID 139189881
CID 139189881

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
The IUPAC name of (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione (CID 132545663) is (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione.
What is the SMILES notation for (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
The canonical SMILES for (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione is O=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
The InChIKey is PKHASNAYDQIGEF-DNGCBJQESA-N. The full InChI is InChI=1S/C23H20BrNO2/c24-19-10-7-16(8-11-19)20-17-6-9-18(12-17)23(20)14-25(22(27)21(23)26)13-15-4-2-1-3-5-15/h1-11,17-18,20H,12-14H2/t17-,18+,20-,23-/m1/s1.
What are the key properties of (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione has a molecular weight of 422.32 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione is sourced from PubChem (CID 132545663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).