Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65933
Common Name:	Cabozantinib
Systematic Name:	N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Synonyms:	BMS 907351; BMS-907351; XL 184; XL-184; XL184 [PubChem Synonyms]
Exact Mass:	501.1700 (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:	C28H24FN3O5
InChIKey:	ONIQOQHATWINJY-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Diarylethers [C0002463]
SMILES:	COc1cc2c(cc1OC)nccc2Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25102847
CHEBI ID:	72317
HMDB ID:	HMDB0249524
EPA CompTox DB:	DTXCID40156459

Calculated physicochemical properties (?):

Heavy Atoms:	37
Rings:	5
Aromatic Rings:	4
Rotatable Bonds:	8
van der Waals Molecular volume:	436.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	98.78 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	5.54
Molar Refractivity:	136.69
Fraction sp3 Carbons:	0.18
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