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

C29H27FN2O — CID 22522080

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

N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (PubChem CID 22522080) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
• PubChem CID: 22522080
• Molecular Formula: C29H27FN2O
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
• SMILES: O=C(NCc1ccc(F)cc1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
• InChI: InChI=1S/C29H27FN2O/c30-25-15-11-21(12-16-25)20-31-29(33)23-13-17-26(18-14-23)32-27-10-6-2-5-9-24(27)19-28(32)22-7-3-1-4-8-22/h1,3-4,7-8,11-19H,2,5-6,9-10,20H2,(H,31,33)
• InChIKey: UACNYWXHFHMCHH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (CID 22522080) is N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is O=C(NCc1ccc(F)cc1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1.

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

The InChIKey is UACNYWXHFHMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/c30-25-15-11-21(12-16-25)20-31-29(33)23-13-17-26(18-14-23)32-27-10-6-2-5-9-24(27)19-28(32)22-7-3-1-4-8-22/h1,3-4,7-8,11-19H,2,5-6,9-10,20H2,(H,31,33).

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

N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide has a molecular weight of 438.55 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is sourced from PubChem (CID 22522080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).