2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile

C15H14FN3O2 — CID 103759953

IUPAC2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C15H14FN3O2/c16-12-4-3-10(8-17)11(7-12)9-19-13(20)15(18-14(19)21)5-1-2-6-15/h3-4,7H,1-2,5-6,9H2,(H,18,21)
InChIKeyKUHZZXUNUPWPTA-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.06
Rot. Bonds2

About 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile

2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile (PubChem CID 103759953) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile
PubChem CID103759953
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C15H14FN3O2/c16-12-4-3-10(8-17)11(7-12)9-19-13(20)15(18-14(19)21)5-1-2-6-15/h3-4,7H,1-2,5-6,9H2,(H,18,21)
InChIKeyKUHZZXUNUPWPTA-UHFFFAOYSA-N
XLogP2.06
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(aminomethyl)-4-fluorophenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 63289214
2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907323
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62850737
2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907299
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 103760889
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
CID 114014242
N-[(2,5-difluorophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 138997783
2-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-4-fluorobenzonitrile
CID 114014805
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile (CID 103759953) is 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is KUHZZXUNUPWPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-12-4-3-10(8-17)11(7-12)9-19-13(20)15(18-14(19)21)5-1-2-6-15/h3-4,7H,1-2,5-6,9H2,(H,18,21).
What are the key properties of 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile?
2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 287.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103759953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).