214

6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID

Created: 2003-08-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count1
Bond Count90
Aromatic Bond Count40
2D diagram of 214
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Chemical Component Summary

Name6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)[[4-[(2R)-2-(benzotriazol-1-yl)-3-[4-(2-methyl-8-phosphono-quinolin-6-yl)phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid
FormulaC38 H32 F2 N4 O6 P2
Molecular Weight740.628
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C
SMILESCACTVS3.341Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
SMILESOpenEye OEToolkits1.5.0Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6
Canonical SMILESCACTVS3.341 Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6
InChIInChI1.03 InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1
InChIKeyInChI1.03 SZXQFEXBARNEFM-DIPNUNPCSA-N

Related Resource References

Resource NameReference
PubChem 448029