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2D Structure
Also known as: 1350643-72-9, Duvelisib int, 3-[(1s)-1-aminoethyl]-8-chloro-2-phenyl-1,2-dihydroisoquinolin-1-one, 3-[(1s)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one, Schembl152365, Amy16821
Molecular Formula
C17H15ClN2O
Molecular Weight
298.8  g/mol
InChI Key
MZINZXIFJMLTOK-NSHDSACASA-N

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 Weight 298.8 g/mol
Molecular Formula C17H15ClN2O
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass298.0872908 g/mol
Monoisotopic Mass298.0872908 g/mol
Topological Polar Surface Area46.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1