XO5

(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione

Created: 2022-11-30
Last modified:  2023-03-01

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count65
Aromatic Bond Count6
2D diagram of XO5
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Chemical Component Summary

Name(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
Systematic Name (OpenEye OEToolkits)2-cyclopropyl-1-[(1~{R},15~{S})-5-fluoranyl-20-methyl-9,9-bis(oxidanylidene)-9$l^{6}-thia-1,8,16-triazatricyclo[13.3.1.1^{3,7}]icosa-3(20),4,6-trien-16-yl]ethanone
FormulaC22 H32 F N3 O3 S
Molecular Weight437.571
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3
SMILESCACTVS3.385Cc1c2C[N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4
SMILESOpenEye OEToolkits2.0.7Cc1c2cc(cc1NS(=O)(=O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F
Canonical SMILESCACTVS3.385 Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C2)CCN3C(=O)CC4CC4)F
InChIInChI1.06 InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1
InChIKeyInChI1.06 BECGOHMCBYNLSS-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 166625101