(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

C21H15F3N2O2S — CID 95119223

IUPAC(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
SMILESO=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@@H](c1ccccc1)CC4
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)17-12-8-11(10-4-2-1-3-5-10)6-7-13(12)25-20-16(17)18-19(29-20)14(27)9-15(28)26-18/h1-5,9,11H,6-8H2,(H2,26,27,28)/t11-/m0/s1
InChIKeyZCXPEDBXMWCLTK-NSHDSACASA-N
MW416.42 g/mol
LogP5.13
Rot. Bonds1

About (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one (PubChem CID 95119223) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one.

Molecular Properties

Compound Name(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
PubChem CID95119223
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
SMILESO=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@@H](c1ccccc1)CC4
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)17-12-8-11(10-4-2-1-3-5-10)6-7-13(12)25-20-16(17)18-19(29-20)14(27)9-15(28)26-18/h1-5,9,11H,6-8H2,(H2,26,27,28)/t11-/m0/s1
InChIKeyZCXPEDBXMWCLTK-NSHDSACASA-N
XLogP5.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The IUPAC name of (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one (CID 95119223) is (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one.
What is the SMILES notation for (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The canonical SMILES for (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one is O=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@@H](c1ccccc1)CC4.
What is the InChIKey of (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The InChIKey is ZCXPEDBXMWCLTK-NSHDSACASA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c22-21(23,24)17-12-8-11(10-4-2-1-3-5-10)6-7-13(12)25-20-16(17)18-19(29-20)14(27)9-15(28)26-18/h1-5,9,11H,6-8H2,(H2,26,27,28)/t11-/m0/s1.
What are the key properties of (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one has a molecular weight of 416.42 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one is sourced from PubChem (CID 95119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).