[7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate

C38H38F8N7O5+ — CID 118624413

About [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate

[7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate (PubChem CID 118624413) has the molecular formula C38H38F8N7O5+ and a molecular weight of 824.75 g/mol. Its IUPAC name is [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate.

Molecular Properties

• Compound Name: [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate
• PubChem CID: 118624413
• Molecular Formula: C38H38F8N7O5+
• Molecular Weight: 824.75 g/mol
• Exact Mass: 824.28
• IUPAC Name: [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate
• SMILES: CN1N(Cc2ccc(OCC[N+]34CCN(CC3)CC4)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(OC=O)C12CCCC2
• InChI: InChI=1S/C38H37F8N7O5/c1-50-36(8-2-3-9-36)33(58-22-54)30(34(55)49-26-6-5-24(37(41,42)43)18-25(26)27-19-29(38(44,45)46)48-21-47-27)35(56)52(50)20-23-4-7-28(32(40)31(23)39)57-17-16-53-13-10-51(11-14-53)12-15-53/h4-7,18-19,21-22H,2-3,8-17,20H2,1H3/p+1
• InChIKey: KQORCGJHAQGZSR-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate?

The IUPAC name of [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate (CID 118624413) is [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate.

What is the SMILES notation for [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate?

The canonical SMILES for [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate is CN1N(Cc2ccc(OCC[N+]34CCN(CC3)CC4)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(OC=O)C12CCCC2.

What is the InChIKey of [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate?

The InChIKey is KQORCGJHAQGZSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H37F8N7O5/c1-50-36(8-2-3-9-36)33(58-22-54)30(34(55)49-26-6-5-24(37(41,42)43)18-25(26)27-19-29(38(44,45)46)48-21-47-27)35(56)52(50)20-23-4-7-28(32(40)31(23)39)57-17-16-53-13-10-51(11-14-53)12-15-53/h4-7,18-19,21-22H,2-3,8-17,20H2,1H3/p+1.

What are the key properties of [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate?

[7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate has a molecular weight of 824.75 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-10-yl] formate is sourced from PubChem (CID 118624413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).