1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one

C14H18FN3O — CID 143038832

IUPAC1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC#C/C(F)=C\C=C(/C)N1CNC(=O)C12CCNCC2
InChIInChI=1S/C14H18FN3O/c1-3-12(15)5-4-11(2)18-10-17-13(19)14(18)6-8-16-9-7-14/h1,4-5,16H,6-10H2,2H3,(H,17,19)/b11-4+,12-5+
InChIKeyLIBPVPOFMIBTIA-JLYPQOKGSA-N
MW263.32 g/mol
LogP0.89
Rot. Bonds2

About 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one

1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 143038832) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID143038832
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC#C/C(F)=C\C=C(/C)N1CNC(=O)C12CCNCC2
InChIInChI=1S/C14H18FN3O/c1-3-12(15)5-4-11(2)18-10-17-13(19)14(18)6-8-16-9-7-14/h1,4-5,16H,6-10H2,2H3,(H,17,19)/b11-4+,12-5+
InChIKeyLIBPVPOFMIBTIA-JLYPQOKGSA-N
XLogP0.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 143038832) is 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one is C#C/C(F)=C\C=C(/C)N1CNC(=O)C12CCNCC2.
What is the InChIKey of 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LIBPVPOFMIBTIA-JLYPQOKGSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-3-12(15)5-4-11(2)18-10-17-13(19)14(18)6-8-16-9-7-14/h1,4-5,16H,6-10H2,2H3,(H,17,19)/b11-4+,12-5+.
What are the key properties of 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 263.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 143038832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).