Cyanamide, (9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-yl)-, (S)-
Basic information
- CAS
136722-78-6- Standard SMILES
CC(C)=CCN1Cc2cc(Cl)cc3nc(NC#N)n(c23)C[C@@H]1C- InChIKey
IKVFAKQWGKMLDP-LBPRGKRZSA-N- Molecular formula
- C17H20ClN5
- Average molar mass
- 329.8 g/mol
- Monoisotopic mass
- 329.1407234
Names & identifiers
- Preferred name
- Cyanamide, (9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-yl)-, (S)-
- IUPAC
- [(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl]cyanamide
Names & synonyms
136722-78-6Cyanamide, (9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-yl)-, (S)-Cyanamide, [9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo[4,5,1-jk][1,4]benzodiazepin-2-yl]-, (S)-DTXSID60159902Imidazo[4,5,1-jk][1,4]benzodiazepine, cyanamide deriv(E)-[chloro-methyl-(3-methylbut-2-enyl)[?]ylidene]cyanamide[(5S)-9-Chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2-yl]cyanamide
Database identifiers
- CAS
136722-78-6- PubChem CID
- 453586
- DTXSID
DTXSID60159902- Nikkaji
- J449.397D
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 56.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 508
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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