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

C23H29F3N4O2 — CID 155239538

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

9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 155239538) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 155239538
• Molecular Formula: C23H29F3N4O2
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.22
• IUPAC Name: 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• SMILES: C=N/C(=C\C=C/C)CCN1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)CO2
• InChI: InChI=1S/C23H29F3N4O2/c1-3-4-5-19(27-2)8-11-29-12-9-22(10-13-29)17-30(21(31)16-32-22)15-20-7-6-18(14-28-20)23(24,25)26/h3-7,14H,2,8-13,15-17H2,1H3/b4-3-,19-5-
• InChIKey: DGZCPKNPRLARCL-OIMQZHSHSA-N
• XLogP: 3.84
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 155239538) is 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

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

The canonical SMILES for 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=N/C(=C\C=C/C)CCN1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)CO2.

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

The InChIKey is DGZCPKNPRLARCL-OIMQZHSHSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-3-4-5-19(27-2)8-11-29-12-9-22(10-13-29)17-30(21(31)16-32-22)15-20-7-6-18(14-28-20)23(24,25)26/h3-7,14H,2,8-13,15-17H2,1H3/b4-3-,19-5-.

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

9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 450.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155239538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).