1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C26H30F3N3O3 — CID 42688473

About 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 42688473) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 42688473
• Molecular Formula: C26H30F3N3O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.22
• IUPAC Name: 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: COc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)CC(C)(C)C)C(C)C1
• InChI: InChI=1S/C26H30F3N3O3/c1-16-15-31(10-11-32(16)23(33)14-25(2,3)4)24-19-8-7-18(34-5)13-22(19)35-21-9-6-17(26(27,28)29)12-20(21)30-24/h6-9,12-13,16H,10-11,14-15H2,1-5H3
• InChIKey: KWLWMSVPLXXORA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 42688473) is 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)CC(C)(C)C)C(C)C1.

What is the InChIKey of 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is KWLWMSVPLXXORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-16-15-31(10-11-32(16)23(33)14-25(2,3)4)24-19-8-7-18(34-5)13-22(19)35-21-9-6-17(26(27,28)29)12-20(21)30-24/h6-9,12-13,16H,10-11,14-15H2,1-5H3.

What are the key properties of 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 489.54 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42688473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).