Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42640
Common Name:	Nevirapine
Systematic Name:	2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
RefMet Name:	Nevirapine
Synonyms:	[PubChem Synonyms]
Exact Mass:	266.1168 (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:	C15H14N4O
InChIKey:	NQDJXKOVJZTUJA-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Alkyldiarylamines [C0003902]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccnc2c1[nH]c(=O)c1cccnc1n2C1CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4463
CHEBI ID:	63613
HMDB ID:	HMDB0014383
KEGG ID:	C07263
Chemspider ID:	4308
EPA CompTox DB:	DTXCID9010787
Plant Metabolite Hub(Pmhub):	MS000001832

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	231.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.94
Molar Refractivity:	76.84
Fraction sp3 Carbons:	0.27
sp3 Carbons:	4

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