KRM-II-81

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole

2.1.2 InChI

InChI=1S/C21H13N5O/c1-2-14-6-7-17-15(9-14)20(16-5-3-4-8-23-16)24-10-18-21(25-12-26(17)18)19-11-22-13-27-19/h1,3-9,11-13H,10H2

2.1.3 InChI Key

KNCUEWYWBUIFTQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C#CC1=CC2=C(C=C1)N3C=NC(=C3CN=C2C4=CC=CC=N4)C5=CN=CO5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl4062225

2. Schembl18105371

3. Bdbm50259814

4. J3.616.664i

5. 2014348-91-3

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₃N₅O
Molecular Weight	351.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	351.11201006 g/mol
Monoisotopic Mass	351.11201006 g/mol
Topological Polar Surface Area	69.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	627
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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