4FJ

1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]

Created:2012-06-20
Last modified:  2012-10-19

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count74
Aromatic Bond Count23
2D diagram of 4FJ

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Chemical Component Summary

Name1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
Systematic Name (OpenEye OEToolkits)1-(7-fluoranyl-3-methyl-2-pyridin-2-yl-quinolin-4-yl)-6-morpholin-4-yl-spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
FormulaC30 H30 F N5 O2
Molecular Weight511.59
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7
SMILESCACTVS3.370Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7
SMILESOpenEye OEToolkits1.7.6Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7
Canonical SMILESCACTVS3.370 Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7
InChIInChI1.03 InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
InChIKeyInChI1.03 JZYCUVQYCHLFBL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2171931
PubChem 50939078
ChEMBL CHEMBL2171931