Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43579
Common Name:	Prazepam
Systematic Name:	7-chloro-1-(cyclopropylmethyl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
RefMet Name:	Prazepam
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1029 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H17ClN2O
InChIKey:	MWQCHHACWWAQLJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodiazepines [C0000295]
ClassyFire subclass:	1,4-benzodiazepines [C0004097]
ClassyFire direct parent:	1,4-benzodiazepines [C0004097]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C1=NCC(=O)N(CC2CC2)c2ccc(cc12)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4890
CHEBI ID:	8362
HMDB ID:	HMDB0015527
KEGG ID:	C07366
Chemspider ID:	4721
EPA CompTox DB:	DTXCID101181
Plant Metabolite Hub(Pmhub):	MS000002411

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	290.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	4.50
Molar Refractivity:	94.46
Fraction sp3 Carbons:	0.26
sp3 Carbons:	5

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y