6(3Me-2-Penten-4-yn)TIBO-2-one
Basic information
- CAS
131515-02-1- Standard SMILES
C#CC(C)=CCN1Cc2cccc3[nH]c(=O)n(c23)CC1C- InChIKey
PKYXXBMHZKYHSP-UHFFFAOYSA-N- Molecular formula
- C17H19N3O
- Average molar mass
- 281.35 g/mol
- Monoisotopic mass
- 281.15281224
Names & identifiers
- Preferred name
- 6(3Me-2-Penten-4-yn)TIBO-2-one
- IUPAC
- 11-methyl-10-(3-methylpent-2-en-4-ynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Names & synonyms
6(3Me-2-Penten-4-yn)TIBO-2-one131515-02-1Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(3-Methyl-2-penten-4-yn-1-yl)CHEMBL2110184DTXSID10927239methyl(3-methylpent-2-en-4-ynyl)[?]one5-Methyl-6-(3-methylpent-2-en-4-yn-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2-olImidazo-[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(3-Methyl-2-penten-4-yn-1-yl)
Database identifiers
- CAS
131515-02-1- PubChem CID
- 452833
- DTXSID
DTXSID10927239- ChEMBL
CHEMBL2110184
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 35.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 503
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Compound notes
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