8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C16H17N3O5 — CID 42940741

IUPAC8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)C3COc4ccccc4O3)CC2)N1
InChIInChI=1S/C16H17N3O5/c20-13(12-9-23-10-3-1-2-4-11(10)24-12)19-7-5-16(6-8-19)14(21)17-15(22)18-16/h1-4,12H,5-9H2,(H2,17,18,21,22)
InChIKeyDKHLFSFMLXSURA-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.03
Rot. Bonds1

About 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42940741) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42940741
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)C3COc4ccccc4O3)CC2)N1
InChIInChI=1S/C16H17N3O5/c20-13(12-9-23-10-3-1-2-4-11(10)24-12)19-7-5-16(6-8-19)14(21)17-15(22)18-16/h1-4,12H,5-9H2,(H2,17,18,21,22)
InChIKeyDKHLFSFMLXSURA-UHFFFAOYSA-N
XLogP0.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507163
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
CID 62898935
2,3-dihydro-1,4-benzodioxin-3-yl-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone
CID 45038204
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
(2R)-4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]morpholine-2-carboxylic acid
CID 129366605

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42940741) is 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)C3COc4ccccc4O3)CC2)N1.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DKHLFSFMLXSURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-13(12-9-23-10-3-1-2-4-11(10)24-12)19-7-5-16(6-8-19)14(21)17-15(22)18-16/h1-4,12H,5-9H2,(H2,17,18,21,22).
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 331.33 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42940741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).