4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile

C22H20N4O2 — CID 175398394

IUPAC4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2N=CC3(CCN(C(=O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H20N4O2/c23-14-17-6-8-18(9-7-17)15-26-21(28)22(16-24-26)10-12-25(13-11-22)20(27)19-4-2-1-3-5-19/h1-9,16H,10-13,15H2
InChIKeyBHMXQAIGWRCCFT-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.81
Rot. Bonds3

About 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile

4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile (PubChem CID 175398394) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile
PubChem CID175398394
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2N=CC3(CCN(C(=O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H20N4O2/c23-14-17-6-8-18(9-7-17)15-26-21(28)22(16-24-26)10-12-25(13-11-22)20(27)19-4-2-1-3-5-19/h1-9,16H,10-13,15H2
InChIKeyBHMXQAIGWRCCFT-UHFFFAOYSA-N
XLogP2.81
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile (CID 175398394) is 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile is N#Cc1ccc(CN2N=CC3(CCN(C(=O)c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile?
The InChIKey is BHMXQAIGWRCCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-14-17-6-8-18(9-7-17)15-26-21(28)22(16-24-26)10-12-25(13-11-22)20(27)19-4-2-1-3-5-19/h1-9,16H,10-13,15H2.
What are the key properties of 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile?
4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-benzoyl-4-oxo-2,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]benzonitrile is sourced from PubChem (CID 175398394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).