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

C26H33N3O4 — CID 45161660

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

4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45161660) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• PubChem CID: 45161660
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• SMILES: COc1cccc(COC2CN(C(=O)CC3CCCC3)CC(=O)N(Cc3ccccn3)C2)c1
• InChI: InChI=1S/C26H33N3O4/c1-32-23-11-6-9-21(13-23)19-33-24-16-28(15-22-10-4-5-12-27-22)26(31)18-29(17-24)25(30)14-20-7-2-3-8-20/h4-6,9-13,20,24H,2-3,7-8,14-19H2,1H3
• InChIKey: BUMGXJMTILJQPZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 45161660) is 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

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

The canonical SMILES for 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(C(=O)CC3CCCC3)CC(=O)N(Cc3ccccn3)C2)c1.

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

The InChIKey is BUMGXJMTILJQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-23-11-6-9-21(13-23)19-33-24-16-28(15-22-10-4-5-12-27-22)26(31)18-29(17-24)25(30)14-20-7-2-3-8-20/h4-6,9-13,20,24H,2-3,7-8,14-19H2,1H3.

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

4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45161660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).