AG00ECEZ

629664-81-9 | 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester

AG00ECEZ

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CAS Number	629664-81-9
Catalog Number	AG00ECEZ(AGN-PC-0MXHY8)
Chemical Name	3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester
IUPAC Name	propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
InChI	InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChI Key	INASOKQDNHHMRE-UHFFFAOYSA-N
MDL Number	MFCD13181507
Molecular Formula	C25H24F2N2O3
Molecular Weight	438.4665
SMILES	CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=C2C=CC=C1)C(=O)C1=CC=C(F)C(F)=C1
UNII	S6KDM312I5
Synonyms	FXR-450, WAY-362450, XL335, 629664-81-9, Turofexorate isopropyl, WAY-362450, XL335, isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Turofexorate Isopropyl (XL335), FXR-450, WAY 362450, FXR 450, UNII-S6KDM312I5, XL 335, S6KDM312I5, WAY362450, XL-335, AK102598, 3-(3,4-difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethyl-Azepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester, 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester, 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Turofexorate isopropyl [USAN:INN], 33Y, MLS006011201, SCHEMBL274657, CHEMBL454138, BDBM28542, EX-A162, INASOKQDNHHMRE-UHFFFAOYSA-N, HMS3651F11, BCP08249, KS-00001BM3, Turofexorate isopropyl (USAN/INN), MFCD13181507, s2694, ZINC40848320, AKOS016004857, CS-0316, DB12719, QC-7258, SB19599, NCGC00263105-01, NCGC00263105-06, 4CA-1343, AN-16530, AS-55045, HY-50911, SC-95561, SMR004702970, TZ001255, AB0033829, AJ-103808, DB-073232, FT-0756581, ST24047442, SW219807-1, X7601, A11186, D08277, W-5554, WAY-362450 (XL335; Turofexorate isopropyl), WAY-362450, >=98% (HPLC), 664D819, 629664-81-9 pound not WAY362450 pound not WAY 362450, isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2H,6H-azepino[4,5-b]indole-5-carboxylate, (E)-isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-meth, Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino(4,5-b)indole-5- carboxylate, isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate, propan-2-yl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate, D01SYU, Turofexorate isopropyl [USAN], C25H24F2N2O3, WAY364520, CID10026128, CID 10026128, B1528, C540004,

Complexity	768
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	438.175g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	438.475g/mol
Monoisotopic Mass	438.175g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	62.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

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