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

C27H31N3O3 — CID 45164574

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

6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45164574) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• PubChem CID: 45164574
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• SMILES: COc1cccc(COC2CN(Cc3cccnc3)CC(=O)N(CCc3ccccc3)C2)c1
• InChI: InChI=1S/C27H31N3O3/c1-32-25-11-5-9-23(15-25)21-33-26-18-29(17-24-10-6-13-28-16-24)20-27(31)30(19-26)14-12-22-7-3-2-4-8-22/h2-11,13,15-16,26H,12,14,17-21H2,1H3
• InChIKey: WUSVRXIOMBGOOJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45164574) is 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

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

The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(Cc3cccnc3)CC(=O)N(CCc3ccccc3)C2)c1.

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

The InChIKey is WUSVRXIOMBGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-32-25-11-5-9-23(15-25)21-33-26-18-29(17-24-10-6-13-28-16-24)20-27(31)30(19-26)14-12-22-7-3-2-4-8-22/h2-11,13,15-16,26H,12,14,17-21H2,1H3.

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

6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 445.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45164574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).