ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

HCID 20578971

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 313369-16-3
표준 SMILES: CCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3
InChIKey: QXNQHNWWRRMQPS-AAEUAGOBSA-N
분자식: C16H19N3O3
평균 분자량: 301.34 g/mol
단동위원소 질량: 301.14264148

이름 및 식별자

우선 이름: ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
IUPAC: ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
영어명: LUMAT-005
분자식: C16H19N3O3
분자량: 301.34

이름 및 동의어

313369-16-3ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate(6bR,10aS)-Ethyl 2-oxo-2,3,6b,7,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8(9H)-carboxylateLumateperone Impurity N3Q3URB4V7JE313544-32-0SCHEMBL3304883SCHEMBL29456967QXNQHNWWRRMQPS-AAEUAGOBSA-N1H-Pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8(7H)-carboxylic acid, 2,3,6b,9,10,10a-hexahydro-2-oxo-, ethyl ester, (6bR,10aS)-Lumateperone Impurity N6and enantiomer(6bR,10aS)-ethyl 2,3,6b,9,10,10a-hexahydro-2-oxo-1H-pyrido[3',4':4,5]-pyrrolo[1,2,3-de]quinoxaline-8-carboxylate

이름 더 보기

Lumateperone Impurity 30LUMAT-005Lumateperone Impurity 104-(4-fluorophenyl)-4-oxobutyl acetate(6bR,10aS)-2-oxo-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8-carboxylic acid ethyl ester

ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.0,.0,hexadeca-5,7,9(16)-triene-12-carboxylateethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.0516.01 degrees 15]hexadeca-5(16),6,8-triene-12-carboxylateethyl (6bR, 10aS)-2-oxo-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8(7H)-carboxylateEthyl (6bR,10aS)-2,3,6b,9,10,10a-hexahydro-2-oxo-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8(7H)-carboxylateethyl (6bR,10aS)-2-oxo-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8(7H)-carboxylateethyl-(6bR,10aS)-2-oxo-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8(7H)-carboxylate

데이터베이스 식별자

CAS: 313369-16-3
PubChem CID: 20578971
UNII: Q3URB4V7JE

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 61.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 483

물리화학적 성질

InChI: InChI=1S/C16H19N3O3/c1-2-22-16(21)18-7-6-13-11(8-18)10-4-3-5-12-15(10)19(13)9-14(20)17-12/h3-5,11,13H,2,6-9H2,1H3,(H,17,20)/t11-,13-/m0/s1
InChIKey: QXNQHNWWRRMQPS-AAEUAGOBSA-N
SMILES: N1C2=C3C([C@]4([H])CN(C(OCC)=O)CC[C@]4([H])N3CC1=O)=CC=C2