KVC

(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile

Created: 2014-03-13
Last modified:  2014-05-28

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count55
Aromatic Bond Count22
2D diagram of KVC
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Chemical Component Summary

Name(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile
Systematic Name (OpenEye OEToolkits)n/a
FormulaC23 H18 F N7 O2
Molecular Weight443.433
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C
SMILESCACTVS3.385C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N
SMILESOpenEye OEToolkits1.7.6CC1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F
Canonical SMILESCACTVS3.385 C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F
InChIInChI1.03 InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1
InChIKeyInChI1.03 MOENETCLMCOREY-GFCCVEGCSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3286832
PubChem 89816720
ChEMBL CHEMBL3286832