(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate

C43H44F5N3O7 — CID 174306138

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 174306138) has the molecular formula C43H44F5N3O7 and a molecular weight of 809.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 174306138
• Molecular Formula: C43H44F5N3O7
• Molecular Weight: 809.83 g/mol
• Exact Mass: 809.31
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate
• SMILES: O=C(CCOCCOCCC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)CC2)CC1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C43H44F5N3O7/c44-36-37(45)39(47)41(40(48)38(36)46)58-35(54)15-24-57-26-25-56-23-14-33(52)50-21-18-43(19-22-50)16-11-30(12-17-43)42(55)49-20-13-34(53)51-27-31-7-2-1-5-28(31)9-10-29-6-3-4-8-32(29)51/h1-8,30H,11-27H2,(H,49,55)
• InChIKey: OFEFYHMKVBFIJC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.83
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate (CID 174306138) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate is O=C(CCOCCOCCC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)CC2)CC1)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is OFEFYHMKVBFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F5N3O7/c44-36-37(45)39(47)41(40(48)38(36)46)58-35(54)15-24-57-26-25-56-23-14-33(52)50-21-18-43(19-22-50)16-11-30(12-17-43)42(55)49-20-13-34(53)51-27-31-7-2-1-5-28(31)9-10-29-6-3-4-8-32(29)51/h1-8,30H,11-27H2,(H,49,55).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 809.83 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[9-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 174306138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).