CAS 1350643-72-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one

2.1.2 InChI

InChI=1S/C17H15ClN2O/c1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m0/s1

2.1.3 InChI Key

MZINZXIFJMLTOK-NSHDSACASA-N

2.1.4 Canonical SMILES

CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)N

2.1.5 Isomeric SMILES

C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1350643-72-9

2. Duvelisib Int

3. 3-[(1s)-1-aminoethyl]-8-chloro-2-phenyl-1,2-dihydroisoquinolin-1-one

4. 3-[(1s)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one

5. Schembl152365

6. Amy16821

7. Bcp15561

8. Cs-m3443

9. Mfcd23166427

10. Akos027327328

11. Zinc113217218

12. Ac-31573

13. Cs-13234

14. Db-097334

15. P16022

16. A903476

17. (s)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinolin-1 (2h)-one

18. 2-phenyl-3-[(s)-1-aminoethyl]-8-chloroisoquinoline-1(2h)-one

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₅ClN₂O
Molecular Weight	298.8 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	298.0872908 g/mol
Monoisotopic Mass	298.0872908 g/mol
Topological Polar Surface Area	46.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	431
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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