7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one

C20H26F2N2O — CID 45200848

IUPAC7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESC/C=C(\C)CN1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C20H26F2N2O/c1-3-15(2)12-23-10-8-20(14-23)7-4-9-24(19(20)25)13-16-5-6-17(21)18(22)11-16/h3,5-6,11H,4,7-10,12-14H2,1-2H3/b15-3+
InChIKeyMLXSETSLNLJVDP-CRKCGEKBSA-N
MW348.44 g/mol
LogP3.75
Rot. Bonds4

About 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one

7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45200848) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45200848
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESC/C=C(\C)CN1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C20H26F2N2O/c1-3-15(2)12-23-10-8-20(14-23)7-4-9-24(19(20)25)13-16-5-6-17(21)18(22)11-16/h3,5-6,11H,4,7-10,12-14H2,1-2H3/b15-3+
InChIKeyMLXSETSLNLJVDP-CRKCGEKBSA-N
XLogP3.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25284014
(5R)-2-[(E)-2-methylbut-2-enyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26396599
7-[(3,4-difluorophenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45235909
2-cyclopentyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45214580
(5R)-7-[(3,4-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25459558
(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 42214003
(5R)-2-(cyclobutanecarbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25283016
(5S)-7-(2,2-dimethylpropyl)-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42244220
(5S)-7-[(3,4-difluorophenyl)methyl]-6-oxo-N-prop-2-enyl-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 42401902
(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 26315460
7-[(3,4-difluorophenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 45232194
2-[(4-fluorophenyl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45223915

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45200848) is 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one is C/C=C(\C)CN1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is MLXSETSLNLJVDP-CRKCGEKBSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-3-15(2)12-23-10-8-20(14-23)7-4-9-24(19(20)25)13-16-5-6-17(21)18(22)11-16/h3,5-6,11H,4,7-10,12-14H2,1-2H3/b15-3+.
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one?
7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 348.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45200848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).