(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1-one (HCID 86600872)

기본 정보

표준 SMILES: CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c(=O)[nH]ccc23)c2cc(Cl)c(F)c(O)c21
InChIKey: KCOHKFYVTWYKCM-UHFFFAOYSA-N
분자식: C22H19ClF4N2O3
평균 분자량: 470.8 g/mol
단동위원소 질량: 470.1020328

이름 및 식별자

우선 이름: (rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1-one
IUPAC: 5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one

이름 및 동의어

(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1-one(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1(2H)-one(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl}amino}-isoquinolin-1(2H)-oneSCHEMBL332473(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl) 1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1(2H)-one

데이터베이스 식별자

PubChem CID: 86600872

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 81.6 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 8
회전 가능 결합 수: 2
무거운 원자 수: 32
형식 전하: 0
복잡도: 779

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