IV7

(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one

Created: 2014-01-17
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count17
2D diagram of IV7
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Chemical Component Summary

Name(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
Systematic Name (OpenEye OEToolkits)n/a
FormulaC21 H22 F N5 O2
Molecular Weight395.43
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C)C)C
SMILESCACTVS3.385C[CH]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
SMILESOpenEye OEToolkits1.9.2Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)F)C
Canonical SMILESCACTVS3.385 C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc4cc2cnc4N)C)F)C
InChIInChI1.03 InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
InChIKeyInChI1.03 ASQDMAQHZGURLM-GFCCVEGCSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3286820
PubChem 90644193
ChEMBL CHEMBL3286820