R07

1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

Created: 2017-05-11
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count58
Aromatic Bond Count12
2D diagram of R07
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Chemical Component Summary

Name1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SynonymsRO-7
Systematic Name (OpenEye OEToolkits)1-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxidanyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
FormulaC24 H20 F3 N3 O3 S
Molecular Weight487.494
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C
SMILESCACTVS3.385C[CH](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6CC(C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5
Canonical SMILESCACTVS3.385 C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4ccccc4CSc5c3cccc5
InChIInChI1.03 InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1
InChIKeyInChI1.03 XEOTUHPFOHTFEX-VLIAUNLRSA-N

Related Resource References

Resource NameReference
PubChem 68097023
ChEMBL CHEMBL4103104