1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one

C26H30F3N3OS — CID 21416150

About 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one

1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 21416150) has the molecular formula C26H30F3N3OS and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 21416150
• Molecular Formula: C26H30F3N3OS
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.21
• IUPAC Name: 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one
• SMILES: Cc1ccc2c(c1)C(N1CCN(CCN3CCCC3=O)CC1)Cc1ccc(C(F)(F)F)cc1S2
• InChI: InChI=1S/C26H30F3N3OS/c1-18-4-7-23-21(15-18)22(16-19-5-6-20(26(27,28)29)17-24(19)34-23)31-12-9-30(10-13-31)11-14-32-8-2-3-25(32)33/h4-7,15,17,22H,2-3,8-14,16H2,1H3
• InChIKey: WOILXTYCNSLAJE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 26.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one (CID 21416150) is 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one is Cc1ccc2c(c1)C(N1CCN(CCN3CCCC3=O)CC1)Cc1ccc(C(F)(F)F)cc1S2.

What is the InChIKey of 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?

The InChIKey is WOILXTYCNSLAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3OS/c1-18-4-7-23-21(15-18)22(16-19-5-6-20(26(27,28)29)17-24(19)34-23)31-12-9-30(10-13-31)11-14-32-8-2-3-25(32)33/h4-7,15,17,22H,2-3,8-14,16H2,1H3.

What are the key properties of 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?

1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 489.61 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 21416150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).