propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate

C28H39F3N6O4 — CID 158101344

About propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate

propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate (PubChem CID 158101344) has the molecular formula C28H39F3N6O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate.

Molecular Properties

• Compound Name: propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate
• PubChem CID: 158101344
• Molecular Formula: C28H39F3N6O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.30
• IUPAC Name: propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate
• SMILES: CCCOC(=O)N1CCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1
• InChI: InChI=1S/C28H39F3N6O4/c1-2-18-40-27(39)37-16-8-6-4-3-5-7-14-33-25-34-23(35-26(36-25)41-20-28(29,30)31)19-21-10-12-22(13-11-21)24(38)32-15-9-17-37/h10-13H,2-9,14-20H2,1H3,(H,32,38)(H,33,34,35,36)
• InChIKey: FPHIQJLXKHIBSX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate?

The IUPAC name of propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate (CID 158101344) is propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate.

What is the SMILES notation for propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate?

The canonical SMILES for propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate is CCCOC(=O)N1CCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.

What is the InChIKey of propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate?

The InChIKey is FPHIQJLXKHIBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O4/c1-2-18-40-27(39)37-16-8-6-4-3-5-7-14-33-25-34-23(35-26(36-25)41-20-28(29,30)31)19-21-10-12-22(13-11-21)24(38)32-15-9-17-37/h10-13H,2-9,14-20H2,1H3,(H,32,38)(H,33,34,35,36).

What are the key properties of propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate?

propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate is sourced from PubChem (CID 158101344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).