[4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone

C32H32FN3O — CID 22522057

About [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone (PubChem CID 22522057) has the molecular formula C32H32FN3O and a molecular weight of 493.63 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
• PubChem CID: 22522057
• Molecular Formula: C32H32FN3O
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.25
• IUPAC Name: [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
• SMILES: O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H32FN3O/c33-27-13-17-28(18-14-27)34-19-21-35(22-20-34)32(37)25-11-15-29(16-12-25)36-30-10-6-2-5-9-26(30)23-31(36)24-7-3-1-4-8-24/h1,3-4,7-8,11-18,23H,2,5-6,9-10,19-22H2
• InChIKey: ZUFPYRIPCOBJDG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?

The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone (CID 22522057) is [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone.

What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?

The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone is O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?

The InChIKey is ZUFPYRIPCOBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O/c33-27-13-17-28(18-14-27)34-19-21-35(22-20-34)32(37)25-11-15-29(16-12-25)36-30-10-6-2-5-9-26(30)23-31(36)24-7-3-1-4-8-24/h1,3-4,7-8,11-18,23H,2,5-6,9-10,19-22H2.

What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?

[4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone has a molecular weight of 493.63 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone is sourced from PubChem (CID 22522057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).