B5O

(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one

Created: 2019-01-17
Last modified:  2019-08-21

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count17
2D diagram of B5O
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Chemical Component Summary

Name(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
Systematic Name (OpenEye OEToolkits)(6~{R})-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one
FormulaC22 H20 F3 N3 O2
Molecular Weight415.408
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
SMILESOpenEye OEToolkits2.0.6CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1
Canonical SMILESCACTVS3.385 CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1
InChIInChI1.03 InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1
InChIKeyInChI1.03 PDEIRWICIYOXPB-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 138857393