1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid

C25H32ClFN2O5S2 — CID 3064517

About 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid (PubChem CID 3064517) has the molecular formula C25H32ClFN2O5S2 and a molecular weight of 559.13 g/mol. Its IUPAC name is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid
• PubChem CID: 3064517
• Molecular Formula: C25H32ClFN2O5S2
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.14
• IUPAC Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1
• InChI: InChI=1S/C24H28ClFN2O2S.CH4O3S/c25-18-2-5-22-17(14-18)15-21(20-4-3-19(26)16-23(20)31-22)28-10-8-27(9-11-28)7-6-24-29-12-1-13-30-24;1-5(2,3)4/h2-5,14,16,21,24H,1,6-13,15H2;1H3,(H,2,3,4)
• InChIKey: UKPVQKNZWXOHTK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid?

The IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid (CID 3064517) is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid.

What is the SMILES notation for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid?

The canonical SMILES for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid is CS(=O)(=O)O.Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1.

What is the InChIKey of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid?

The InChIKey is UKPVQKNZWXOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O2S.CH4O3S/c25-18-2-5-22-17(14-18)15-21(20-4-3-19(26)16-23(20)31-22)28-10-8-27(9-11-28)7-6-24-29-12-1-13-30-24;1-5(2,3)4/h2-5,14,16,21,24H,1,6-13,15H2;1H3,(H,2,3,4).

What are the key properties of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid?

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid has a molecular weight of 559.13 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;methanesulfonic acid is sourced from PubChem (CID 3064517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).