1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(15R)-21-fluoro-10-(2-methylpyridin-3-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene

2.1.2 InChI

InChI=1S/C22H18FN5O2/c1-12-14(3-2-6-24-12)15-7-19-22(28-11-26-27-21(15)28)25-8-16-17(23)4-5-18-20(16)13(9-29-18)10-30-19/h2-7,11,13,25H,8-10H2,1H3/t13-/m1/s1

2.1.3 InChI Key

JQBUTSBIFNKJMW-CYBMUJFWSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC=N1)C2=CC3=C(NCC4=C(C=CC5=C4C(CO5)CO3)F)N6C2=NN=C6

2.1.5 Isomeric SMILES

CC1=C(C=CC=N1)C2=CC3=C(NCC4=C(C=CC5=C4[C@H](CO5)CO3)F)N6C2=NN=C6

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ftx-6058

2. Pociredir [inn]

3. Bc2ssv7wmt

4. Unii-bc2ssv7wmt

5. Schembl22445333

6. Gtpl11523

7. Ftx6058

8. Hy-139400b

9. Example 90 [wo2020190754]

10. Hy-139400

11. Cs-0200366

12. Cs-0564166

13. (7ar)-12-fluoro-4-(2-methylpyridin-3-yl)-7a,8,13,14-tetrahydro-7h-furo(4,3,2-gh)(1,2,4)triazolo(4',3':1,6)pyrido(2,3-c)(5,2)benzoxazonine

14. 2490674-02-5

15. 7h-furo(4,3,2-gh)(1,2,4)triazolo(4',3':1,6)pyrido(2,3-c)(5,2)benzoxazonine, 12-fluoro-7a,8,13,14-tetrahydro-4-(2-methyl-3-pyridinyl)-, (7ar)-

2.3 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₈FN₅O₂
Molecular Weight	403.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	403.14445300 g/mol
Monoisotopic Mass	403.14445300 g/mol
Topological Polar Surface Area	73.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	628
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

FTX-6058

FTX-6058

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