AG003PXA

697761-98-1 | 6-(3-Chloro-2-fluorobenzyl)-1-[1(S)-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

AG003PXA

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CAS Number	697761-98-1
Catalog Number	AG003PXA
Chemical Name	6-(3-Chloro-2-fluorobenzyl)-1-[1(S)-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Name	6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
InChI	InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
InChI Key	JUZYLCPPVHEVSV-LJQANCHMSA-N
MDL Number	MFCD11846134
Molecular Formula	C23H23ClFNO5
Molecular Weight	447.8838
SMILES	O=C(C1=CN([C@@H](C(C)C)CO)C2=C(C=C(CC3=CC=CC(Cl)=C3F)C(OC)=C2)C1=O)O
UNII	4GDQ854U53
Synonyms	elvitegravir, GS 9137, GS-9137, GS9137, JTK 303, JTK-303, JTK303, Vitekta, Elvitegravir, 697761-98-1, GS-9137, JTK-303, GS 9137, Elvitegravir (GS-9137), UNII-4GDQ854U53, (S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, JTK 303, EVG, CHEBI:72289, CHEMBL204656, 4GDQ854U53, 6-(3-Chloro-2-fluorobenzyl)-1-[1(S)-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Elvitegravir (GS-9137, JTK-303), 6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid, Vitekta, 6-(3-Chloro-2-fluorobenzyl)-1-((2S)-1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Elvitegravir [USAN:INN], elvitegravirum, 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2-methyl-propyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid, ELV, Vitekta (TN), GS9137, PubChem19145, AC1NQQ4E, Elvitegravir (JAN/USAN), Elvitegravir(GS-9137), C23H23CLFNO5, MLS006011136, SCHEMBL726252, AOB6957, JUZYLCPPVHEVSV-LJQANCHMSA-N, BCPP000242, 697761-98-1, Pamine, EX-A1542, ABP000243, BDBM50183273, MFCD11846134, s2001, ZINC13682481, AKOS025396642, API0007313, BCP9000642, CS-0439, DB09101, RL04670, SB16498, KS-0000001C, NCGC00346565-01, AC-29947, AS-16986, BC219612, Elvitegravir,EVG,GS-9137,JTK-303/, HY-14740, QC-10447, SC-93621, SMR004702914, AB0008021, A4070, FT-0667840, SW219721-1, X5031, EC-000.2332, D06677, AB01274749-01, AB01274749_02, J-518006, BRD-K54472332-001-01-8, 3-Quinolinecarboxylic acid, 6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1S)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-, 3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-isopropyl-2-hydroxyethyl]-7-methoxy-4-oxo-, 6-(3-chloro-2-fluorobenzyl)-1-[(S)-1-hydroxymethyl-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, methscopolamine, Elvitegravir [USAN], D0QD1G, cc-521, JTK303, ACN-050766, CID5277135, CS-O-11635, A10347, 882534-99-8,

Complexity	702
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	447.125g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	447.887g/mol
Monoisotopic Mass	447.125g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	87.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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