17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

C30H39F4N3O4S — CID 22272386

About 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (PubChem CID 22272386) has the molecular formula C30H39F4N3O4S and a molecular weight of 613.72 g/mol. Its IUPAC name is 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

Molecular Properties

• Compound Name: 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
• PubChem CID: 22272386
• Molecular Formula: C30H39F4N3O4S
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.26
• IUPAC Name: 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
• SMILES: CSCCC1C(=O)NC(C(O)CNCc2cccc(C(F)(F)F)c2)Cc2cc(F)cc(c2)OCCCCCC(=O)N1C
• InChI: InChI=1S/C30H39F4N3O4S/c1-37-26(10-12-42-2)29(40)36-25(27(38)19-35-18-20-7-6-8-22(13-20)30(32,33)34)16-21-14-23(31)17-24(15-21)41-11-5-3-4-9-28(37)39/h6-8,13-15,17,25-27,35,38H,3-5,9-12,16,18-19H2,1-2H3,(H,36,40)
• InChIKey: FCDBQZNCMILJQD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

The IUPAC name of 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (CID 22272386) is 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

What is the SMILES notation for 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

The canonical SMILES for 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is CSCCC1C(=O)NC(C(O)CNCc2cccc(C(F)(F)F)c2)Cc2cc(F)cc(c2)OCCCCCC(=O)N1C.

What is the InChIKey of 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

The InChIKey is FCDBQZNCMILJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4N3O4S/c1-37-26(10-12-42-2)29(40)36-25(27(38)19-35-18-20-7-6-8-22(13-20)30(32,33)34)16-21-14-23(31)17-24(15-21)41-11-5-3-4-9-28(37)39/h6-8,13-15,17,25-27,35,38H,3-5,9-12,16,18-19H2,1-2H3,(H,36,40).

What are the key properties of 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione has a molecular weight of 613.72 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is sourced from PubChem (CID 22272386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).