1,4-Diazepan-2-one - CAS 99822-50-1

Catalog:	BB042345
Product Name:	1,4-Diazepan-2-one
CAS:	99822-50-1
Synonyms:	1,4-diazepan-2-one; 1,4-diazepan-2-one

Technical Data

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Computed Properties

IUPAC Name:	1,4-diazepan-2-one
Description:	1,4-Diazepan-2-one (CAS# 99822-50-1) is used in preparation of substituted MEK inhibitors and therapeutic uses thereof.
Molecular Weight:	114.15
Molecular Formula:	C5H10N2O
Canonical SMILES:	C1CNCC(=O)NC1
InChI:	InChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
InChI Key:	DRRVROVYLJHJIV-UHFFFAOYSA-N
Boiling Point:	308.758 °C at 760 mmHg
Density:	1.012 g/cm³
LogP:	-0.29940

Publication Number	Title	Priority Date
CN-112245396-A	Tetrahydroisoquinoline derivative pharmaceutical preparation and preparation method thereof	20200928
CN-112062769-A	Process for preparing penta-and hepta-homopiperazinone derivatives by catalytic carbonylation of aminoalkyleneamine oxides	20200903
CN-112062769-B	Process for preparing penta-and hepta-homopiperazinone derivatives by catalytic carbonylation of aminoalkyleneamine oxides	20200903
CN-111393366-A	Tetrahydroisoquinoline derivatives, preparation method, pharmaceutical composition and application	20200605
CN-111393366-B	Tetrahydroisoquinoline derivatives, preparation method, pharmaceutical composition and application	20200605

PMID	Publication Date	Title	Journal
19400165	20090101	Solid-phase synthesis of 1,3,5-trisubstituted 1,4-diazepin-2-one peptide mimic	Advances in experimental medicine and biology
17291750	20070401	Optimization of 1,4-diazepan-2-one containing dipeptidyl peptidase IV inhibitors for the treatment of type 2 diabetes	Bioorganic & medicinal chemistry letters
14714997	20040101	Synthesis of a library of 3-oxopiperazinium and perhydro-3-oxo-1,4-diazepinium derivatives and identification of bioactive compounds	Journal of combinatorial chemistry

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Complexity:	92.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.079312947
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	114.079312947
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7