1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-ylpyridin-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

2.1.2 InChI

InChI=1S/C32H30ClFN6O4/c1-6-23(42)38-12-13-39-21(15-38)31(43)37(5)29-28(39)18-14-19(33)26(24-20(34)8-7-9-22(24)41)36-30(18)40(32(29)44)27-17(4)10-11-35-25(27)16(2)3/h6-11,14,16,21,41H,1,12-13,15H2,2-5H3/t21-/m1/s1

2.1.3 InChI Key

PYKBFRQMXJWLGG-OAQYLSRUSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2641747-54-6

2. Chembl5314463

3. Schembl25240538

4. Gtpl12393

5. Glxc-26887

6. Ex-a8314

7. Da-53430

8. Hy-152848

9. Cs-0641191

10. Structure Z25-2 [wo2021083167a1]

11. (4ar,8m)-11-chloro-10-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-[2-(propan-2-yl)-4-methylpyridin-3-yl]-3-prop2-enoyl-2,3,4,4a,6,8-hexahydro-1hpyrazino[1',2':4,5]pyrazino[2,3-c][1,8]naphthyridine-5,7-dione

2.3 Create Date

2021-11-10

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₀ClFN₆O₄
Molecular Weight	617.1 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	110
Heavy Atom Count	44
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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