Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154247
Common Name:	Medazepam
Systematic Name:	7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.0924 (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:	C16H15ClN2
InChIKey:	YLCXGBZIZBEVPZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzodiazepines
ClassyFire subclass:	1,4-benzodiazepines
Massbank MS spectra:	View MS spectra
SMILES:	CN1CCN=C(c2ccccc2)c2cc(ccc12)Cl
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4041
CHEBI ID:	31807
Drugbank ID:	DB13437
CHEMBL ID:	CHEMBL28333
Plant Metabolite Hub(Pmhub):	MS000001697

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.