7N1

5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile

Created:	2016-11-17
Last modified:	2017-03-15

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3 entries where 7N1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	17

2D diagram of 7N1

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Chemical Component Summary
Name	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
Systematic Name (OpenEye OEToolkits)	5-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-7-fluoranyl-naphthalene-2-carbonitrile
Formula	C₂₃ H₁₅ F₂ N₃ O₄
Molecular Weight	435.38
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F
SMILES	CACTVS	3.385	Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F
InChI	InChI	1.03	InChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30)
InChIKey	InChI	1.03	RQCNWTHUESPRKJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118006011
ChEMBL	CHEMBL3342991

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