2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

C16H17FN4O2 — CID 94753367

IUPAC2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
SMILESN#CCN1C(=O)NC2(CCN(Cc3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C16H17FN4O2/c17-13-3-1-12(2-4-13)11-20-8-5-16(6-9-20)14(22)21(10-7-18)15(23)19-16/h1-4H,5-6,8-11H2,(H,19,23)
InChIKeyQDBINBMORXJIAC-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.24
Rot. Bonds3

About 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (PubChem CID 94753367) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
PubChem CID94753367
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
SMILESN#CCN1C(=O)NC2(CCN(Cc3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C16H17FN4O2/c17-13-3-1-12(2-4-13)11-20-8-5-16(6-9-20)14(22)21(10-7-18)15(23)19-16/h1-4H,5-6,8-11H2,(H,19,23)
InChIKeyQDBINBMORXJIAC-UHFFFAOYSA-N
XLogP1.24
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (CID 94753367) is 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.
What is the SMILES notation for 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The canonical SMILES for 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is N#CCN1C(=O)NC2(CCN(Cc3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The InChIKey is QDBINBMORXJIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-13-3-1-12(2-4-13)11-20-8-5-16(6-9-20)14(22)21(10-7-18)15(23)19-16/h1-4H,5-6,8-11H2,(H,19,23).
What are the key properties of 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile has a molecular weight of 316.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is sourced from PubChem (CID 94753367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).