F8B

~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide

Created:	2018-06-07
Last modified:	2018-09-19

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2 entries where F8B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	22

2D diagram of F8B

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Chemical Component Summary
Name	~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
Formula	C₂₃ H₂₄ N₆ O₄
Molecular Weight	448.474
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC
InChI	InChI	1.03	InChI=1S/C23H24N6O4/c1-14(2)19-11-29(28-27-19)12-22(30)26-15-5-7-16(8-6-15)33-23-17-9-20(31-3)21(32-4)10-18(17)24-13-25-23/h5-11,13-14H,12H2,1-4H3,(H,26,30)
InChIKey	InChI	1.03	VOSCKXNNVDOPMN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134814268
ChEMBL	CHEMBL4214769

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.