3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile

C₁₇H₁₉N₃O₂ — CID 154955610

About 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile

3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile (PubChem CID 154955610) has the molecular formula C₁₇H₁₉N₃O₂ and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile
• PubChem CID: 154955610
• Molecular Formula: C₁₇H₁₉N₃O₂
• Molecular Weight: 297.36 g/mol
• Exact Mass: 297.15
• IUPAC Name: 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile
• SMILES: C=CC[C@]1(CCC#N)CNCN(C(=O)c2ccccc2)C1=O
• InChI: InChI=1S/C17H19N3O2/c1-2-9-17(10-6-11-18)12-19-13-20(16(17)22)15(21)14-7-4-3-5-8-14/h2-5,7-8,19H,1,6,9-10,12-13H2/t17-/m0/s1
• InChIKey: AEOXYFWGYXKZGM-KRWDZBQOSA-N
• XLogP: 2.08
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.36
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?

The IUPAC name of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile (CID 154955610) is 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile.

What is the SMILES notation for 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?

The canonical SMILES for 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile is C=CC[C@]1(CCC#N)CNCN(C(=O)c2ccccc2)C1=O.

What is the InChIKey of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?

The InChIKey is AEOXYFWGYXKZGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-9-17(10-6-11-18)12-19-13-20(16(17)22)15(21)14-7-4-3-5-8-14/h2-5,7-8,19H,1,6,9-10,12-13H2/t17-/m0/s1.

What are the key properties of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?

3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile has a molecular weight of 297.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile is sourced from PubChem (CID 154955610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154955610 — identifiers, structure, computed properties (public domain)

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