cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz-[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

HCID 56960600

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 912356-09-3
標準SMILES: CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1=O
InChIKey: IHRQBJYWHVRTCP-CJNGLKHVSA-N
分子式: C17H14ClNO2
平均分子量: 299.7 g/mol

名称と識別子

優先名称: cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz-[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
IUPAC: (2R,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
英語名: (3aR,12bS)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
分子式: C17H14ClNO2
分子量: 299.75

名称と別名

SCHEMBL881787IHRQBJYWHVRTCP-CJNGLKHVSA-NAKOS025401862AC-26428cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz-[2,3:6,7]oxepino[4,5-c]pyrrol-1-onecis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-oneAsepineImpurity9Asenapine Impurity 9(3aR,12bS)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3Cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-1-one(3aR,12bS)-5-chloro-2-Methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one(3aR,12bS)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

名称をさらに表示

rel-(3aR,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bS)-rel-

データベース識別子

CAS: 912356-09-3
PubChem CID: 56960600

物性

構造計算による物性

XLogP: 3.1
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 21
形式電荷: 0
複雑度: 429

物理化学的性質

Boiling point: 428.41 · 428.410±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.311 · 1.311
storage temp.: 2 · 2-8°C
solubility: Dichloromethane; Methanol
form: Solid
pka: -0.672 · -0.672±0.20(predicted)
color: Brown

化学と産業

応用分野 · 1 件

Usesrel-(3aR,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one is an intermediate in the synthesis of cis-Asenapine Maleate (A788045), which can be used in synthetic preparation of amines by activation of amides by chloromethylsilane and redn. with lithium aluminum hydride.