4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H28F2N2O3 — CID 154663467

IUPAC4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C(F)/C=C(/CCN1CCC2(CC1)CN(CC)C(=O)C(C)(O)O2)C(=C)F
InChIInChI=1S/C19H28F2N2O3/c1-5-23-13-19(26-18(4,25)17(23)24)7-10-22(11-8-19)9-6-16(15(3)21)12-14(2)20/h12,25H,2-3,5-11,13H2,1,4H3/b16-12-
InChIKeyQYMDLNOZCQDIFE-VBKFSLOCSA-N
MW370.44 g/mol
LogP2.69
Rot. Bonds6

About 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 154663467) has the molecular formula C19H28F2N2O3 and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID154663467
Molecular FormulaC19H28F2N2O3
Molecular Weight370.44 g/mol
Exact Mass370.21
IUPAC Name4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C(F)/C=C(/CCN1CCC2(CC1)CN(CC)C(=O)C(C)(O)O2)C(=C)F
InChIInChI=1S/C19H28F2N2O3/c1-5-23-13-19(26-18(4,25)17(23)24)7-10-22(11-8-19)9-6-16(15(3)21)12-14(2)20/h12,25H,2-3,5-11,13H2,1,4H3/b16-12-
InChIKeyQYMDLNOZCQDIFE-VBKFSLOCSA-N
XLogP2.69
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 154663467) is 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C(F)/C=C(/CCN1CCC2(CC1)CN(CC)C(=O)C(C)(O)O2)C(=C)F.
What is the InChIKey of 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QYMDLNOZCQDIFE-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H28F2N2O3/c1-5-23-13-19(26-18(4,25)17(23)24)7-10-22(11-8-19)9-6-16(15(3)21)12-14(2)20/h12,25H,2-3,5-11,13H2,1,4H3/b16-12-.
What are the key properties of 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 370.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-9-[(3Z)-5-fluoro-3-(1-fluoroethenyl)hexa-3,5-dienyl]-2-hydroxy-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 154663467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).