Chem
J-GLOBAL ID:200907025363981073   Nikkaji number:J679.663J

(3R,4S)-1-[2-[[3-[[3-[(4,4-Difluoro-5,7-dimethyl-4H,5H-3a,4a-diaza-4-bora(IV)-s-indacen)-3-yl]propionyl]amino]propyl]amino]ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

(3R,4S)-1-[2-[[3-[[3-[(4,4-ジフルオロ-5,7-ジメチル-4H,5H-3a,4a-ジアザ-4-ボラ(IV)-s-インダセン)-3-イル]プロピオニル]アミノ]プロピル]アミノ]エチル]-3-ヒドロキシ-4-(4-メトキシフェニル)-6-(トリフルオロメチル)-1,3,4,5-テトラヒドロ-2H-1-ベンゾアゼピン-2-オン
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C37H42BF5N5O4
Molecular formula furigana: C37-H42-B-F5-N5-O4
Molecular weight: 726.580
InChI: InChI=1S/C37H42BF5N5O4/c1-23-20-24(2)47-33(23)21-27-11-10-26(48(27)38(47,42)43)12-15-34(49)45-17-5-16-44-18-19-46-32-7-4-6-31(37(39,40)41)30(32)22-29(35(50)36(46)51)25-8-13-28(52-3)14-9-25/h4,6-11,13-14,20-21,24,29,35,44,50H,5,12,15-19,22H2,1-3H3,(H,45,49)/t24?,29-,35+/m0/s1
InChI key: IVGDBKLYCCYKMJ-HFLVWCGHSA-N
SMILES: COc1ccc(cc1)[C@@H]1Cc2c(cccc2C(F)(F)F)N(CCNCCCNC(=O)CCc2ccc3C=C4N(C(C)C=C4C)[B](F)(F)n23)C(=O)[C@@H]1O
Systematic name  (3):
  • (3R,4S)-1-[2-[[3-[[3-[(4,4-ジフルオロ-5,7-ジメチル-4H,5H-3a,4a-ジアザ-4-ボラ(IV)-s-インダセン)-3-イル]プロピオニル]アミノ]プロピル]アミノ]エチル]-3-ヒドロキシ-4-(4-メトキシフェニル)-6-(トリフルオロメチル)-1,3,4,5-テトラヒドロ-2H-1-ベンゾアゼピン-2-オン
  • 3-{2,2-ジフルオロ-10,12-ジメチル-1,3-ジアザ-2λ4-ボラトリシクロ[7.3.0.03,7]ドデカ-4,6,8,10-テトラエン-4-イル}-N-[3-({2-[(3R,4S)-3-ヒドロキシ-4-(4-メトキシフェニル)-2-オキソ-6-(トリフルオロメチル)-2,3,4,5-テトラヒドロ-1H-1-ベンゾアゼピン-1-イル]エチル}アミノ)プロピル]プロパンアミド
  • 3-{2,2-difluoro-10,12-dimethyl-1,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl}-N-[3-({2-[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]ethyl}amino)propyl]propanamide
Other name (1):
  • (3R,4S)-1-[2-[[3-[[3-[(4,4-Difluoro-5,7-dimethyl-4H,5H-3a,4a-diaza-4-bora(IV)-s-indacen)-3-yl]propionyl]amino]propyl]amino]ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
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