(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

C25H20ClF3N4O3 — CID 42688686

About (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (PubChem CID 42688686) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
• PubChem CID: 42688686
• Molecular Formula: C25H20ClF3N4O3
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.12
• IUPAC Name: (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
• SMILES: COc1ccc2c(c1)C(N1CCN(C(=O)c3cccnc3Cl)CC1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C25H20ClF3N4O3/c1-35-16-5-7-20-18(14-16)23(31-19-13-15(25(27,28)29)4-6-21(19)36-20)32-9-11-33(12-10-32)24(34)17-3-2-8-30-22(17)26/h2-8,13-14H,9-12H2,1H3
• InChIKey: DGWCKTMLQPQCMH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 67.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The IUPAC name of (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (CID 42688686) is (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The canonical SMILES for (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is COc1ccc2c(c1)C(N1CCN(C(=O)c3cccnc3Cl)CC1)=Nc1cc(C(F)(F)F)ccc1O2.

What is the InChIKey of (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The InChIKey is DGWCKTMLQPQCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c1-35-16-5-7-20-18(14-16)23(31-19-13-15(25(27,28)29)4-6-21(19)36-20)32-9-11-33(12-10-32)24(34)17-3-2-8-30-22(17)26/h2-8,13-14H,9-12H2,1H3.

What are the key properties of (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone has a molecular weight of 516.91 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42688686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).