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

C26H29N3O4S — CID 26133078

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

(6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (PubChem CID 26133078) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
• PubChem CID: 26133078
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
• SMILES: COc1cccc(CO[C@@H]2CN(C(=O)CCc3cccs3)CC(=O)N(Cc3ccccn3)C2)c1
• InChI: InChI=1S/C26H29N3O4S/c1-32-22-8-4-6-20(14-22)19-33-23-16-28(15-21-7-2-3-12-27-21)26(31)18-29(17-23)25(30)11-10-24-9-5-13-34-24/h2-9,12-14,23H,10-11,15-19H2,1H3/t23-/m0/s1
• InChIKey: RGZGBTYTVUOYFQ-QHCPKHFHSA-N
• XLogP: 3.54
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (CID 26133078) is (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.

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

The canonical SMILES for (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is COc1cccc(CO[C@@H]2CN(C(=O)CCc3cccs3)CC(=O)N(Cc3ccccn3)C2)c1.

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

The InChIKey is RGZGBTYTVUOYFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-32-22-8-4-6-20(14-22)19-33-23-16-28(15-21-7-2-3-12-27-21)26(31)18-29(17-23)25(30)11-10-24-9-5-13-34-24/h2-9,12-14,23H,10-11,15-19H2,1H3/t23-/m0/s1.

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

(6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 479.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26133078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).