azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone

C22H25Cl2N3O2 — CID 57395183

About azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone

azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone (PubChem CID 57395183) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
• PubChem CID: 57395183
• Molecular Formula: C22H25Cl2N3O2
• Molecular Weight: 434.37 g/mol
• Exact Mass: 433.13
• IUPAC Name: azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
• SMILES: O=C(N1CCCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
• InChI: InChI=1S/C22H25Cl2N3O2/c23-17-9-7-16(8-10-17)20(19-6-5-11-25-21(19)24)29-18-14-27(15-18)22(28)26-12-3-1-2-4-13-26/h5-11,18,20H,1-4,12-15H2
• InChIKey: BJYXXCKPEXLTTG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 45.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

The IUPAC name of azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone (CID 57395183) is azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone.

What is the SMILES notation for azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

The canonical SMILES for azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone is O=C(N1CCCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.

What is the InChIKey of azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

The InChIKey is BJYXXCKPEXLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c23-17-9-7-16(8-10-17)20(19-6-5-11-25-21(19)24)29-18-14-27(15-18)22(28)26-12-3-1-2-4-13-26/h5-11,18,20H,1-4,12-15H2.

What are the key properties of azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 434.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 57395183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).