1-Benzyl-1,4-diazepan-5-one - CAS 55186-89-5

Catalog:	BB028931
Product Name:	1-Benzyl-1,4-diazepan-5-one
CAS:	55186-89-5
Synonyms:	1-(phenylmethyl)-1,4-diazepan-5-one; 1-benzyl-1,4-diazepan-5-one

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Computed Properties

IUPAC Name:	1-benzyl-1,4-diazepan-5-one
Description:	1-Benzyl-1,4-diazepan-5-one (CAS# 55186-89-5) is a diazepane intermediate that can be used as an inhibitor of human nitric oxide synthesis.
Molecular Weight:	204.27
Molecular Formula:	C12H16N2O
Canonical SMILES:	C1CN(CCNC1=O)CC2=CC=CC=C2
InChI:	InChI=1S/C12H16N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)
InChI Key:	DKNOPZCYIDBMNY-UHFFFAOYSA-N
Boiling Point:	379.817 °C at 760 mmHg
Density:	1.098 g/cm³
Appearance:	Solid
MDL:	MFCD00225259
LogP:	1.27520

Publication Number	Title	Priority Date
EP-2874632-B1	Triazine compound having pi3k-alpha and mtor inhibiting activity	20120723
US-2015197515-A1	Novel triazine compounds	20120723
US-9630958-B2	Triazine compounds	20120723
WO-2014016849-A9	Novel triazine compounds	20120723
US-2013303516-A1	Novel triazine compounds	20110125

PMID	Publication Date	Title	Journal
21201912	20080208	1-Benzyl-1,4-diazepan-5-one	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.126263138
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.126263138
Rotatable Bond Count:	2
Topological Polar Surface Area:	32.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8