8G4

(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione

Created: 2017-02-03
Last modified:  2017-03-29

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count3
Bond Count70
Aromatic Bond Count6
2D diagram of 8G4
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Chemical Component Summary

Name(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
Systematic Name (OpenEye OEToolkits)(1'~{S},3~{S},5'~{R})-2-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-8-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6-oxidanyl-spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-1,5,7-trione
FormulaC28 H24 Cl F N4 O6
Molecular Weight566.965
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1Cl)CN2C(C=7C(CC2)=C3N(C6(N(C3=O)CCN4C(C=CC4=O)=O)C5CC5CC6)C(=O)C=7O)=O
SMILESCACTVS3.385OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CC[CH]5C[CH]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1CN2CCC3=C4C(=O)N(C5(N4C(=O)C(=C3C2=O)O)CCC6C5C6)CCN7C(=O)C=CC7=O)Cl)F
Canonical SMILESCACTVS3.385 OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@]4(CC[C@@H]5C[C@H]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(c(cc1CN2CCC3=C4C(=O)N([C@]5(N4C(=O)C(=C3C2=O)O)CC[C@H]6[C@@H]5C6)CCN7C(=O)C=CC7=O)Cl)F
InChIInChI1.03 InChI=1S/C28H24ClFN4O6/c29-18-11-14(1-2-19(18)30)13-31-8-6-16-22(25(31)38)24(37)27(40)34-23(16)26(39)33(28(34)7-5-15-12-17(15)28)10-9-32-20(35)3-4-21(32)36/h1-4,11,15,17,37H,5-10,12-13H2/t15-,17+,28+/m1/s1
InChIKeyInChI1.03 PTJSQLXTSPVZSQ-AFRUXQHESA-N

Related Resource References

Resource NameReference
PubChem 124222744