1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one

C20H27FN2O — CID 42212916

IUPAC1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESC/C=C(\C)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1
InChIInChI=1S/C20H27FN2O/c1-3-16(2)14-22-12-10-20(11-13-22)9-8-19(24)23(20)15-17-6-4-5-7-18(17)21/h3-7H,8-15H2,1-2H3/b16-3+
InChIKeyXKNRPJBJEWIXEJ-HQYXKAPLSA-N
MW330.45 g/mol
LogP3.75
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one

1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 42212916) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID42212916
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESC/C=C(\C)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1
InChIInChI=1S/C20H27FN2O/c1-3-16(2)14-22-12-10-20(11-13-22)9-8-19(24)23(20)15-17-6-4-5-7-18(17)21/h3-7H,8-15H2,1-2H3/b16-3+
InChIKeyXKNRPJBJEWIXEJ-HQYXKAPLSA-N
XLogP3.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one (CID 42212916) is 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one is C/C=C(\C)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is XKNRPJBJEWIXEJ-HQYXKAPLSA-N. The full InChI is InChI=1S/C20H27FN2O/c1-3-16(2)14-22-12-10-20(11-13-22)9-8-19(24)23(20)15-17-6-4-5-7-18(17)21/h3-7H,8-15H2,1-2H3/b16-3+.
What are the key properties of 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one?
1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 330.45 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 1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 42212916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).