8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C16H20N6O2 — CID 74244458

IUPAC8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(Cc3cccc4nonc34)CC2)C(=O)N1
InChIInChI=1S/C16H20N6O2/c1-21(2)15-17-14(23)16(18-15)6-8-22(9-7-16)10-11-4-3-5-12-13(11)20-24-19-12/h3-5H,6-10H2,1-2H3,(H,17,18,23)
InChIKeyLLOAQVJPQSPBSH-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.60
Rot. Bonds2

About 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 74244458) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID74244458
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(Cc3cccc4nonc34)CC2)C(=O)N1
InChIInChI=1S/C16H20N6O2/c1-21(2)15-17-14(23)16(18-15)6-8-22(9-7-16)10-11-4-3-5-12-13(11)20-24-19-12/h3-5H,6-10H2,1-2H3,(H,17,18,23)
InChIKeyLLOAQVJPQSPBSH-UHFFFAOYSA-N
XLogP0.60
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74231047
8-[(5-chlorofuran-2-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 77096133
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70723568
2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 77092491
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
2-(dimethylamino)-8-[(2R)-2-phenylpropyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 95046372
4-[(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)methyl]-2,1,3-benzoxadiazole
CID 72920667
8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72872853
2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74246970
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
2-[[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136663677
2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
CID 154909135

Frequently Asked Questions

What is the IUPAC name of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 74244458) is 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN(C)C1=NC2(CCN(Cc3cccc4nonc34)CC2)C(=O)N1.
What is the InChIKey of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is LLOAQVJPQSPBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-21(2)15-17-14(23)16(18-15)6-8-22(9-7-16)10-11-4-3-5-12-13(11)20-24-19-12/h3-5H,6-10H2,1-2H3,(H,17,18,23).
What are the key properties of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 328.38 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 74244458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).