3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile

C33H38FN3O — CID 70207268

About 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile

3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 70207268) has the molecular formula C33H38FN3O and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 70207268
• Molecular Formula: C33H38FN3O
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.30
• IUPAC Name: 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2CCC(CCCOc3ccc4c(c3)CN(Cc3ccc(F)cc3)CCC4)CC2)c1
• InChI: InChI=1S/C33H38FN3O/c34-32-11-8-27(9-12-32)23-37-16-2-7-30-10-13-33(21-31(30)25-37)38-19-3-6-26-14-17-36(18-15-26)24-29-5-1-4-28(20-29)22-35/h1,4-5,8-13,20-21,26H,2-3,6-7,14-19,23-25H2
• InChIKey: BUGYNXZGBRTOGC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 39.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile (CID 70207268) is 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(CCCOc3ccc4c(c3)CN(Cc3ccc(F)cc3)CCC4)CC2)c1.

What is the InChIKey of 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is BUGYNXZGBRTOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O/c34-32-11-8-27(9-12-32)23-37-16-2-7-30-10-13-33(21-31(30)25-37)38-19-3-6-26-14-17-36(18-15-26)24-29-5-1-4-28(20-29)22-35/h1,4-5,8-13,20-21,26H,2-3,6-7,14-19,23-25H2.

What are the key properties of 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile?

3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 511.69 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70207268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).