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

C23H32FN3O2 — CID 155632219

IUPAC9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[H]/N=C(CN1CC2(CCN(CC/C(C=C)=C/C=C)CC2)OC(C)C1=O)\C(F)=C/C=C
InChIInChI=1S/C23H32FN3O2/c1-5-8-19(7-3)10-13-26-14-11-23(12-15-26)17-27(22(28)18(4)29-23)16-21(25)20(24)9-6-2/h5-9,18,25H,1-3,10-17H2,4H3/b19-8+,20-9+,25-21-
InChIKeyWVAAMFBEZBBGTE-JKKNUDLNSA-N
MW401.53 g/mol
LogP3.82
Rot. Bonds9

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

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 155632219) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID155632219
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[H]/N=C(CN1CC2(CCN(CC/C(C=C)=C/C=C)CC2)OC(C)C1=O)\C(F)=C/C=C
InChIInChI=1S/C23H32FN3O2/c1-5-8-19(7-3)10-13-26-14-11-23(12-15-26)17-27(22(28)18(4)29-23)16-21(25)20(24)9-6-2/h5-9,18,25H,1-3,10-17H2,4H3/b19-8+,20-9+,25-21-
InChIKeyWVAAMFBEZBBGTE-JKKNUDLNSA-N
XLogP3.82
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971324
(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal
CID 155239696
ethene;9-[(Z)-3-ethenylpent-3-enyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971257
4-but-3-enyl-9-[(Z)-3-ethenylpent-3-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;ethene
CID 144971300
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971327
butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971329
9-[(Z)-3-ethenylpent-3-enyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971258
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971330

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 155632219) is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-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-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is [H]/N=C(CN1CC2(CCN(CC/C(C=C)=C/C=C)CC2)OC(C)C1=O)\C(F)=C/C=C.
What is the InChIKey of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WVAAMFBEZBBGTE-JKKNUDLNSA-N. The full InChI is InChI=1S/C23H32FN3O2/c1-5-8-19(7-3)10-13-26-14-11-23(12-15-26)17-27(22(28)18(4)29-23)16-21(25)20(24)9-6-2/h5-9,18,25H,1-3,10-17H2,4H3/b19-8+,20-9+,25-21-.
What are the key properties of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 401.53 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 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-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155632219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).