1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone

C25H26N2O3 — CID 172792325

About 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone

1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone (PubChem CID 172792325) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone
• PubChem CID: 172792325
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone
• SMILES: COc1ccnc(COc2ccc(C(C)=O)c(-c3ccc4c(c3)CCCCN4)c2)c1
• InChI: InChI=1S/C25H26N2O3/c1-17(28)23-8-7-22(30-16-20-14-21(29-2)10-12-26-20)15-24(23)18-6-9-25-19(13-18)5-3-4-11-27-25/h6-10,12-15,27H,3-5,11,16H2,1-2H3
• InChIKey: PSVPSUSPMKBRNI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone?

The IUPAC name of 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone (CID 172792325) is 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone.

What is the SMILES notation for 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone?

The canonical SMILES for 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone is COc1ccnc(COc2ccc(C(C)=O)c(-c3ccc4c(c3)CCCCN4)c2)c1.

What is the InChIKey of 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone?

The InChIKey is PSVPSUSPMKBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17(28)23-8-7-22(30-16-20-14-21(29-2)10-12-26-20)15-24(23)18-6-9-25-19(13-18)5-3-4-11-27-25/h6-10,12-15,27H,3-5,11,16H2,1-2H3.

What are the key properties of 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone?

1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone has a molecular weight of 402.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-methoxy-2-pyridinyl)methoxy]-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)phenyl]ethanone is sourced from PubChem (CID 172792325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).