[4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone

C33H44FN5O2 — CID 160845005

About [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone

[4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone (PubChem CID 160845005) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
• PubChem CID: 160845005
• Molecular Formula: C33H44FN5O2
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.35
• IUPAC Name: [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
• SMILES: Cn1ncc2c1Cc1ccccc1N(C(=O)c1ccc(OCCCCN3CCN(CCC(C)(C)C)CC3)c(F)c1)C2
• InChI: InChI=1S/C33H44FN5O2/c1-33(2,3)13-15-38-18-16-37(17-19-38)14-7-8-20-41-31-12-11-26(21-28(31)34)32(40)39-24-27-23-35-36(4)30(27)22-25-9-5-6-10-29(25)39/h5-6,9-12,21,23H,7-8,13-20,22,24H2,1-4H3
• InChIKey: SINHDGBUTMFGRV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?

The IUPAC name of [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone (CID 160845005) is [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone.

What is the SMILES notation for [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?

The canonical SMILES for [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone is Cn1ncc2c1Cc1ccccc1N(C(=O)c1ccc(OCCCCN3CCN(CCC(C)(C)C)CC3)c(F)c1)C2.

What is the InChIKey of [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?

The InChIKey is SINHDGBUTMFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O2/c1-33(2,3)13-15-38-18-16-37(17-19-38)14-7-8-20-41-31-12-11-26(21-28(31)34)32(40)39-24-27-23-35-36(4)30(27)22-25-9-5-6-10-29(25)39/h5-6,9-12,21,23H,7-8,13-20,22,24H2,1-4H3.

What are the key properties of [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?

[4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone has a molecular weight of 561.75 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone is sourced from PubChem (CID 160845005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).