9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H28FN3O2 — CID 144971246

About 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 144971246) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 144971246
• Molecular Formula: C22H28FN3O2
• Molecular Weight: 385.48 g/mol
• Exact Mass: 385.22
• IUPAC Name: 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• SMILES: C=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cncc(F)c1)C(=O)C(C)O2
• InChI: InChI=1S/C22H28FN3O2/c1-4-6-18(5-2)7-10-25-11-8-22(9-12-25)16-26(21(27)17(3)28-22)20-13-19(23)14-24-15-20/h4-6,13-15,17H,1-2,7-12,16H2,3H3/b18-6+
• InChIKey: SXBRIFHFWFRMEH-NGYBGAFCSA-N
• XLogP: 3.50
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.48
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 144971246) is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cncc(F)c1)C(=O)C(C)O2.

What is the InChIKey of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is SXBRIFHFWFRMEH-NGYBGAFCSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-4-6-18(5-2)7-10-25-11-8-22(9-12-25)16-26(21(27)17(3)28-22)20-13-19(23)14-24-15-20/h4-6,13-15,17H,1-2,7-12,16H2,3H3/b18-6+.

What are the key properties of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 385.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 144971246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).