1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2S)-2-methyl-3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide

2.1.2 InChI

InChI=1S/C23H24N4O3/c1-14-18-6-4-5-7-19(18)30-20(14)13-27(3)21(28)9-8-16-10-17-12-25-23(29)15(2)26-22(17)24-11-16/h4-11,15H,12-13H2,1-3H3,(H,24,26)(H,25,29)/b9-8+/t15-/m0/s1

2.1.3 InChI Key

DWTASDVFEKBNET-HVHJFMEUSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl13408303

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄N₄O₃
Molecular Weight	404.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	87.5
Heavy Atom Count	30
Formal Charge	0
Complexity	669
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Debio-1453

Debio-1453

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