8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione

C36H38F4N4O5 — CID 10212020

About 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione

8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione (PubChem CID 10212020) has the molecular formula C36H38F4N4O5 and a molecular weight of 682.72 g/mol. Its IUPAC name is 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione.

Molecular Properties

• Compound Name: 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione
• PubChem CID: 10212020
• Molecular Formula: C36H38F4N4O5
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.28
• IUPAC Name: 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione
• SMILES: CCCN1CCCCOc2cc(F)cc(c2)CC(C(O)CNCc2cccc(C(F)(F)F)c2)NC(=O)c2cc(cc(-c3ncco3)c2)C1=O
• InChI: InChI=1S/C36H38F4N4O5/c1-2-9-44-10-3-4-11-48-30-15-24(14-29(37)20-30)16-31(32(45)22-41-21-23-6-5-7-28(13-23)36(38,39)40)43-33(46)25-17-26(34-42-8-12-49-34)19-27(18-25)35(44)47/h5-8,12-15,17-20,31-32,41,45H,2-4,9-11,16,21-22H2,1H3,(H,43,46)
• InChIKey: VOIBCVKBLHQFIO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione?

The IUPAC name of 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione (CID 10212020) is 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione.

What is the SMILES notation for 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione?

The canonical SMILES for 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione is CCCN1CCCCOc2cc(F)cc(c2)CC(C(O)CNCc2cccc(C(F)(F)F)c2)NC(=O)c2cc(cc(-c3ncco3)c2)C1=O.

What is the InChIKey of 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione?

The InChIKey is VOIBCVKBLHQFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N4O5/c1-2-9-44-10-3-4-11-48-30-15-24(14-29(37)20-30)16-31(32(45)22-41-21-23-6-5-7-28(13-23)36(38,39)40)43-33(46)25-17-26(34-42-8-12-49-34)19-27(18-25)35(44)47/h5-8,12-15,17-20,31-32,41,45H,2-4,9-11,16,21-22H2,1H3,(H,43,46).

What are the key properties of 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione?

8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione has a molecular weight of 682.72 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione is sourced from PubChem (CID 10212020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).