N-[2-[[[(4-Fluoro-3-methylphenyl)methyl]amino]carbonyl]-6,7,8,9-tetrahydro-3-hydroxy-7-(methoxymethyl)-4-oxo-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl]-N,N',N'-trimethyl-ethanediamide

HCID 67960341
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기본 정보

표준 SMILES
COCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIKey
BVFIIUOCMCGEII-UHFFFAOYSA-N
분자식
C27H34FN5O6
평균 분자량
543.6 g/mol
단동위원소 질량
543.24931198

이름 및 식별자

우선 이름
N-[2-[[[(4-Fluoro-3-methylphenyl)methyl]amino]carbonyl]-6,7,8,9-tetrahydro-3-hydroxy-7-(methoxymethyl)-4-oxo-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl]-N,N',N'-trimethyl-ethanediamide
IUPAC
N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

이름 및 동의어

SCHEMBL9905163BVFIIUOCMCGEII-UHFFFAOYSA-NN'-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl-hydroxy-(methoxymethyl)-oxo-[?]yl]-N,N,N'-trimethyl-oxamideN-[2-[[[(4-Fluoro-3-methylphenyl)methyl]amino]carbonyl]-6,7,8,9-tetrahydro-3-hydroxy-7-(methoxymethyl)-4-oxo-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl]-N,N',N'-trimethyl-ethanediamide

데이터베이스 식별자

PubChem CID
67960341

물성

구조 계산 물성

XLogP
1.5
극성 표면적
132 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
8
회전 가능 결합 수
6
무거운 원자 수
39

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