6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

C24H28N6O4 — CID 45162424

About 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one (PubChem CID 45162424) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• PubChem CID: 45162424
• Molecular Formula: C24H28N6O4
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.22
• IUPAC Name: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• SMILES: COc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)C(C)n3cncn3)C2)c1
• InChI: InChI=1S/C24H28N6O4/c1-18(30-17-25-16-27-30)24(32)29-13-22(34-15-19-6-5-8-21(10-19)33-2)12-28(23(31)14-29)11-20-7-3-4-9-26-20/h3-10,16-18,22H,11-15H2,1-2H3
• InChIKey: JNKAGCMGANGUCL-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one?

The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one (CID 45162424) is 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one.

What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one?

The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one is COc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)C(C)n3cncn3)C2)c1.

What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one?

The InChIKey is JNKAGCMGANGUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-18(30-17-25-16-27-30)24(32)29-13-22(34-15-19-6-5-8-21(10-19)33-2)12-28(23(31)14-29)11-20-7-3-4-9-26-20/h3-10,16-18,22H,11-15H2,1-2H3.

What are the key properties of 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one?

6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one has a molecular weight of 464.53 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45162424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).