Hexahydro-6-phenyl-2H-azepin-2-one - CAS 112093-43-3
Catalog: |
BB064258 |
Product Name: |
Hexahydro-6-phenyl-2H-azepin-2-one |
CAS: |
112093-43-3 |
Synonyms: |
6-Phenylazepan-2-one |
IUPAC Name: | 6-phenylazepan-2-one |
Description: | Hexahydro-6-phenyl-2H-azepin-2-one is a potent CGRP used in the treatment of migraines. |
Molecular Weight: | 189.25 |
Molecular Formula: | C12H15NO |
Canonical SMILES: | C1CC(CNC(=O)C1)C2=CC=CC=C2 |
InChI: | InChI=1S/C12H15NO/c14-12-8-4-7-11(9-13-12)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,13,14) |
InChI Key: | TZSJOWXUDDXVPW-UHFFFAOYSA-N |
References: | Shaw, A. et al. Bioorg. Med. Chem. Lett., 17, 4795 (2007); Yanagisawa, H. et al. 41. 422 (1988). |
Complexity: | 197 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 189.115364102 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 189.115364102 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 29.1Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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