2-Propenenitrile, 3-(5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-, (11R-(2(E),11alpha,11abeta))-
Basic information
- CAS
72506-76-4- Standard SMILES
CO[C@H]1Nc2c(ccc(C)c2O)C(=O)N2C=C(/C=C/C#N)C[C@@H]12- InChIKey
GOGPSLDZUWWPLJ-JNFNSLLPSA-N- Molecular formula
- C17H17N3O3
- Average molar mass
- 311.33 g/mol
- Monoisotopic mass
- 311.12699141
Names & identifiers
- Preferred name
- 2-Propenenitrile, 3-(5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-, (11R-(2(E),11alpha,11abeta))-
- IUPAC
- (E)-3-[(6R,6aS)-4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enenitrile
Names & synonyms
2-Propenenitrile, 3-(5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-, (11R-(2(E),11alpha,11abeta))-72506-76-43-(5,10,11,11a-Tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-2-propenenitrile (11R-(2(E),11alpha,11abeta))-
Database identifiers
- CAS
72506-76-4- PubChem CID
- 6440293
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 85.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 591
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…