8Y6

4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

Created:2012-10-24
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count55
Aromatic Bond Count20
2D diagram of 8Y6

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Chemical Component Summary

Name4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
FormulaC25 H14 F2 N4 O5
Molecular Weight488.399
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(F)cc45)C6=CC=CNC6=O)C(=O)O
SMILESCACTVS3.385OC(=O)c1n(Cc2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6=CC=CNC6=O
SMILESOpenEye OEToolkits1.9.2c1coc2c1c(cc3c2c(c(n3Cc4cc5c(cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F
Canonical SMILESCACTVS3.385 OC(=O)c1n(Cc2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6=CC=CNC6=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1coc2c1c(cc3c2c(c(n3Cc4cc5c(cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F
InChIInChI1.03 InChI=1S/C25H14F2N4O5/c26-15-7-17-14(24(33)30-10-29-17)6-11(15)9-31-18-8-16(27)12-3-5-36-22(12)20(18)19(21(31)25(34)35)13-2-1-4-28-23(13)32/h1-8,10H,9H2,(H,28,32)(H,34,35)(H,29,30,33)
InChIKeyInChI1.03 ZPEMEBKNEHMBJS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 49774182, 135566393
ChEMBL CHEMBL3125026