4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one

C20H28N4O4 — CID 137340669

About 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one

4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 137340669) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one
• PubChem CID: 137340669
• Molecular Formula: C20H28N4O4
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.21
• IUPAC Name: 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one
• SMILES: C=CCN1CC(C(=O)N2CCCN(C(=O)c3c(CC)noc3C)CC2)CC1=O
• InChI: InChI=1S/C20H28N4O4/c1-4-7-24-13-15(12-17(24)25)19(26)22-8-6-9-23(11-10-22)20(27)18-14(3)28-21-16(18)5-2/h4,15H,1,5-13H2,2-3H3
• InChIKey: FUYSGHCGTPDJAX-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 86.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

The IUPAC name of 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one (CID 137340669) is 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one.

What is the SMILES notation for 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

The canonical SMILES for 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC(C(=O)N2CCCN(C(=O)c3c(CC)noc3C)CC2)CC1=O.

What is the InChIKey of 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

The InChIKey is FUYSGHCGTPDJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-4-7-24-13-15(12-17(24)25)19(26)22-8-6-9-23(11-10-22)20(27)18-14(3)28-21-16(18)5-2/h4,15H,1,5-13H2,2-3H3.

What are the key properties of 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 388.47 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 137340669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).