1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

2.1.2 InChI

InChI=1S/C18H16BrN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1

2.1.3 InChI Key

PITXBYGUVDYTBQ-HNNXBMFYSA-N

2.1.4 Canonical SMILES

COC(=O)CCC1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3

2.1.5 Isomeric SMILES

COC(=O)CC[C@H]1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 308242-23-1

2. Methyl 3-[(3s)-7-bromo-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1h-1,4-benzodiazepin-3-yl]propanoate

3. 1h-1,4-benzodiazepine-3-propanoic Acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, Methyl Ester, (3s)-

4. Methyl 3-[(3s)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

5. (3s)-(7-bromo-2-oxo-5-pyridin-2-yl-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)-propionic Acid Methyl Ester

6. Mfcd28978567

7. (s)-methyl-3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1h-benzo[e] [1,4]diazepin-3-yl) Propionate

8. C18h16brn3o3

9. Schembl1539537

10. Methyl 3-[(3s)-7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1h-1,4-benzodiazepin-3-yl]propanoate

11. Akos030228485

12. As-74796

13. Db-401677

14. Cs-0162145

15. Methyl (3s)-7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1h-1,4-benzodiazepine-3-propanoate

16. (s)-methyl3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)propanoate

17. Methyl 3-[(3s)-7-bromo-2-oxo-5-(pyridin-2-yl)-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆BrN₃O₃
Molecular Weight	402.2 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	80.6
Heavy Atom Count	25
Formal Charge	0
Complexity	540
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

308242-23-1