| CAS Number | 1341039-99-3 |
| Catalog Number | AG00HT7W(AGN-PC-0WG4SQ) |
| Chemical Name | Benzyl 3-chloro-4-cyano-6,7-dihydro-5H-pyrido[3,4-c]azepine-8(9H)-carboxylate |
| IUPAC Name | benzyl 3-chloro-4-cyano-5,6,7,9-tetrahydropyrido[3,4-c]azepine-8-carboxylate |
| InChI | InChI=1S/C18H16ClN3O2/c19-17-16(9-20)15-7-4-8-22(11-14(15)10-21-17)18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,10H,4,7-8,11-12H2 |
| InChI Key | ZKVDSPUYSDDKRW-UHFFFAOYSA-N |
| MDL Number | MFCD22209665 |
| Molecular Formula | C18H16ClN3O2 |
| Molecular Weight | 341.7915 |
| SMILES | Clc1ncc2CN(CCCc2c1C#N)C(=O)OCc1ccccc1 |
| Synonyms | Benzyl 3-chloro-4-cyano-6,7-dihydro-5H-pyrido[3,4-c]azepine-8(9H)-carboxylate,
1341039-99-3,
MFCD22209665,
ZINC95740406,
CS-0035892,
Benzyl 3-chloro-4-cyano-5,6,7,9-tetrahydro-8H-pyrido[3,4-c]azepine-8-carboxylate,
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| Complexity | 486 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 341.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 341.795g/mol |
| Monoisotopic Mass | 341.093g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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