1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(1S,11R,13R)-3,6-dioxo-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate

2.1.2 InChI

InChI=1S/C22H22F3N3O4.Na/c1-10(26-7-14-16(24)4-11(23)5-17(14)25)15-8-27-9-18-28(12-2-3-13(6-12)32-18)22(31)19(27)21(30)20(15)29;/h4-5,8,10,12-13,18,26,30H,2-3,6-7,9H2,1H3;/q;+1/p-1/t10?,12-,13+,18+;/m0./s1

2.1.3 InChI Key

CAWMTJUDXBKVQT-VPKPAGRJSA-M

2.1.4 Canonical SMILES

CC(C1=CN2CC3N(C4CCC(C4)O3)C(=O)C2=C(C1=O)[O-])NCC5=C(C=C(C=C5F)F)F.[Na+]

2.1.5 Isomeric SMILES

CC(C1=CN2C[C@@H]3N([C@H]4CC[C@H](C4)O3)C(=O)C2=C(C1=O)[O-])NCC5=C(C=C(C=C5F)F)F.[Na+]

2.2 Create Date

2016-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁F₃N₃NaO₄
Molecular Weight	471.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	471.13818493 g/mol
Monoisotopic Mass	471.13818493 g/mol
Topological Polar Surface Area	84.9 A^2
Heavy Atom Count	33
Formal Charge	0
Complexity	875
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Bictegravir Sodium

Bictegravir Sodium

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