16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione

C29H33F4N3O4 — CID 162578658

About 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione

16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione (PubChem CID 162578658) has the molecular formula C29H33F4N3O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione.

Molecular Properties

• Compound Name: 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
• PubChem CID: 162578658
• Molecular Formula: C29H33F4N3O4
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.24
• IUPAC Name: 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
• SMILES: C#CCC1C(=O)NC([C@H](O)CNCc2cccc(C(F)(F)F)c2)Cc2ccc(c(F)c2)OCCCCC(=O)N1C
• InChI: InChI=1S/C29H33F4N3O4/c1-3-7-24-28(39)35-23(25(37)18-34-17-20-8-6-9-21(14-20)29(31,32)33)16-19-11-12-26(22(30)15-19)40-13-5-4-10-27(38)36(24)2/h1,6,8-9,11-12,14-15,23-25,34,37H,4-5,7,10,13,16-18H2,2H3,(H,35,39)/t23?,24?,25-/m1/s1
• InChIKey: AZPDCOWSMNFTGU-DDJHWDJXSA-N
• XLogP: 3.44
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?

The IUPAC name of 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione (CID 162578658) is 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione.

What is the SMILES notation for 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?

The canonical SMILES for 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione is C#CCC1C(=O)NC([C@H](O)CNCc2cccc(C(F)(F)F)c2)Cc2ccc(c(F)c2)OCCCCC(=O)N1C.

What is the InChIKey of 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?

The InChIKey is AZPDCOWSMNFTGU-DDJHWDJXSA-N. The full InChI is InChI=1S/C29H33F4N3O4/c1-3-7-24-28(39)35-23(25(37)18-34-17-20-8-6-9-21(14-20)29(31,32)33)16-19-11-12-26(22(30)15-19)40-13-5-4-10-27(38)36(24)2/h1,6,8-9,11-12,14-15,23-25,34,37H,4-5,7,10,13,16-18H2,2H3,(H,35,39)/t23?,24?,25-/m1/s1.

What are the key properties of 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?

16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione has a molecular weight of 563.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione is sourced from PubChem (CID 162578658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).