(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C25H33FN2O3 — CID 131664577

About (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 131664577) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 131664577
• Molecular Formula: C25H33FN2O3
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.25
• IUPAC Name: (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: C[C@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(c5ccccc5F)CC4)[C@H]3[C@H](O)[C@@]21C
• InChI: InChI=1S/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/t16-,18?,21+,22+,23-,25+/m0/s1
• InChIKey: DLPGSFRECXFFPX-NBXMPZFISA-N
• XLogP: 3.23
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 131664577) is (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(c5ccccc5F)CC4)[C@H]3[C@H](O)[C@@]21C.

What is the InChIKey of (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is DLPGSFRECXFFPX-NBXMPZFISA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/t16-,18?,21+,22+,23-,25+/m0/s1.

What are the key properties of (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 428.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 131664577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).