(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C21H18BrFN2O2 — CID 41069239

IUPAC(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H](c1ccc(Br)cc1)N1CCC[C@@H]21
InChIInChI=1S/C21H18BrFN2O2/c22-13-5-3-12(4-6-13)19-18-17(16-2-1-11-24(16)19)20(26)25(21(18)27)15-9-7-14(23)8-10-15/h3-10,16-19H,1-2,11H2/t16-,17-,18-,19+/m0/s1
InChIKeyPBDKIJISGUZBQN-CADBVGFASA-N
MW429.29 g/mol
LogP3.91
Rot. Bonds2

About (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 41069239) has the molecular formula C21H18BrFN2O2 and a molecular weight of 429.29 g/mol. Its IUPAC name is (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID41069239
Molecular FormulaC21H18BrFN2O2
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Name(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H](c1ccc(Br)cc1)N1CCC[C@@H]21
InChIInChI=1S/C21H18BrFN2O2/c22-13-5-3-12(4-6-13)19-18-17(16-2-1-11-24(16)19)20(26)25(21(18)27)15-9-7-14(23)8-10-15/h3-10,16-19H,1-2,11H2/t16-,17-,18-,19+/m0/s1
InChIKeyPBDKIJISGUZBQN-CADBVGFASA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 41069239) is (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H](c1ccc(Br)cc1)N1CCC[C@@H]21.
What is the InChIKey of (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is PBDKIJISGUZBQN-CADBVGFASA-N. The full InChI is InChI=1S/C21H18BrFN2O2/c22-13-5-3-12(4-6-13)19-18-17(16-2-1-11-24(16)19)20(26)25(21(18)27)15-9-7-14(23)8-10-15/h3-10,16-19H,1-2,11H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 429.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 41069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).