1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

C26H30N4O3 — CID 56858619

About 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one (PubChem CID 56858619) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• PubChem CID: 56858619
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• SMILES: Cc1cc(C)n(Cc2cccc(C(=O)N3CCC(=O)N(CCOc4ccccc4)CC3)c2)n1
• InChI: InChI=1S/C26H30N4O3/c1-20-17-21(2)30(27-20)19-22-7-6-8-23(18-22)26(32)29-12-11-25(31)28(13-14-29)15-16-33-24-9-4-3-5-10-24/h3-10,17-18H,11-16,19H2,1-2H3
• InChIKey: HYONHDNGENYYBW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?

The IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one (CID 56858619) is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one.

What is the SMILES notation for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?

The canonical SMILES for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one is Cc1cc(C)n(Cc2cccc(C(=O)N3CCC(=O)N(CCOc4ccccc4)CC3)c2)n1.

What is the InChIKey of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?

The InChIKey is HYONHDNGENYYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-20-17-21(2)30(27-20)19-22-7-6-8-23(18-22)26(32)29-12-11-25(31)28(13-14-29)15-16-33-24-9-4-3-5-10-24/h3-10,17-18H,11-16,19H2,1-2H3.

What are the key properties of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one has a molecular weight of 446.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56858619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).