(2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

C25H20ClF3N4O2 — CID 42688360

About (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

(2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (PubChem CID 42688360) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
• PubChem CID: 42688360
• Molecular Formula: C25H20ClF3N4O2
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.12
• IUPAC Name: (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
• SMILES: CC1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1cccnc1Cl
• InChI: InChI=1S/C25H20ClF3N4O2/c1-15-14-32(11-12-33(15)24(34)18-6-4-10-30-22(18)26)23-17-5-2-3-7-20(17)35-21-13-16(25(27,28)29)8-9-19(21)31-23/h2-10,13,15H,11-12,14H2,1H3
• InChIKey: SODMUYQLLXXVLM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The IUPAC name of (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (CID 42688360) is (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The canonical SMILES for (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is CC1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1cccnc1Cl.

What is the InChIKey of (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The InChIKey is SODMUYQLLXXVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-15-14-32(11-12-33(15)24(34)18-6-4-10-30-22(18)26)23-17-5-2-3-7-20(17)35-21-13-16(25(27,28)29)8-9-19(21)31-23/h2-10,13,15H,11-12,14H2,1H3.

What are the key properties of (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

(2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone has a molecular weight of 500.91 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42688360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).