1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one

C21H27FN2O2 — CID 90251765

IUPAC1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one
SMILESC=C(F)c1ccc(C2=NOC3(CCN(C(=O)CCC(C)C)CC3)C2)cc1
InChIInChI=1S/C21H27FN2O2/c1-15(2)4-9-20(25)24-12-10-21(11-13-24)14-19(23-26-21)18-7-5-17(6-8-18)16(3)22/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyYEQSGTOICPFUSI-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.55
Rot. Bonds5

About 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one

1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one (PubChem CID 90251765) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one
PubChem CID90251765
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one
SMILESC=C(F)c1ccc(C2=NOC3(CCN(C(=O)CCC(C)C)CC3)C2)cc1
InChIInChI=1S/C21H27FN2O2/c1-15(2)4-9-20(25)24-12-10-21(11-13-24)14-19(23-26-21)18-7-5-17(6-8-18)16(3)22/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyYEQSGTOICPFUSI-UHFFFAOYSA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one (CID 90251765) is 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one is C=C(F)c1ccc(C2=NOC3(CCN(C(=O)CCC(C)C)CC3)C2)cc1.
What is the InChIKey of 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one?
The InChIKey is YEQSGTOICPFUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-15(2)4-9-20(25)24-12-10-21(11-13-24)14-19(23-26-21)18-7-5-17(6-8-18)16(3)22/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one?
1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one has a molecular weight of 358.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one is sourced from PubChem (CID 90251765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).