ZO0

4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE

Created:	2009-11-23
Last modified:	2014-09-05

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1 entries where ZO0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	11

2D diagram of ZO0

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Chemical Component Summary
Name	4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE
Systematic Name (OpenEye OEToolkits)	4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
Formula	C₁₅ H₁₇ F₃ N₄
Molecular Weight	310.317
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3
SMILES	CACTVS	3.385	CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F
Canonical SMILES	CACTVS	3.385	CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3
InChIKey	InChI	1.03	VCBLSOZPKMFKJI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	17445796

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.