[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone

C32H37N3O — CID 69453174

About [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone

[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 69453174) has the molecular formula C32H37N3O and a molecular weight of 479.67 g/mol. Its IUPAC name is [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
• PubChem CID: 69453174
• Molecular Formula: C32H37N3O
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.29
• IUPAC Name: [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
• SMILES: O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
• InChI: InChI=1S/C32H37N3O/c36-32(28-12-10-26(11-13-28)25-6-2-1-3-7-25)35-22-20-34(21-23-35)31-15-14-27-16-18-33(19-17-29(27)24-31)30-8-4-5-9-30/h1-3,6-7,10-15,24,30H,4-5,8-9,16-23H2
• InChIKey: YLUCCHUXFJENHT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone (CID 69453174) is [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.

What is the InChIKey of [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?

The InChIKey is YLUCCHUXFJENHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O/c36-32(28-12-10-26(11-13-28)25-6-2-1-3-7-25)35-22-20-34(21-23-35)31-15-14-27-16-18-33(19-17-29(27)24-31)30-8-4-5-9-30/h1-3,6-7,10-15,24,30H,4-5,8-9,16-23H2.

What are the key properties of [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?

[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 479.67 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 69453174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).