[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate

C40H40Cl2F3N3O6 — CID 144638603

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate (PubChem CID 144638603) has the molecular formula C40H40Cl2F3N3O6 and a molecular weight of 786.68 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate
• PubChem CID: 144638603
• Molecular Formula: C40H40Cl2F3N3O6
• Molecular Weight: 786.68 g/mol
• Exact Mass: 785.22
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate
• SMILES: CC(C)Oc1cc([C@H](Cc2c(Cl)cncc2Cl)OC2OC2c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)c2)ccc1OC(F)F
• InChI: InChI=1S/C40H40Cl2F3N3O6/c1-23(2)50-35-16-26(9-10-33(35)52-39(44)45)34(18-30-31(41)19-46-20-32(30)42)51-38-37(54-38)27-6-3-5-24(15-27)21-48(29-8-4-7-28(43)17-29)40(49)53-36-22-47-13-11-25(36)12-14-47/h3-10,15-17,19-20,23,25,34,36-39H,11-14,18,21-22H2,1-2H3/t34-,36-,37?,38?/m0/s1
• InChIKey: DYPWDQUCPUFFAU-SQRGSPNGSA-N
• XLogP: 9.55
• TPSA: 85.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.68
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate (CID 144638603) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate is CC(C)Oc1cc([C@H](Cc2c(Cl)cncc2Cl)OC2OC2c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)c2)ccc1OC(F)F.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate?

The InChIKey is DYPWDQUCPUFFAU-SQRGSPNGSA-N. The full InChI is InChI=1S/C40H40Cl2F3N3O6/c1-23(2)50-35-16-26(9-10-33(35)52-39(44)45)34(18-30-31(41)19-46-20-32(30)42)51-38-37(54-38)27-6-3-5-24(15-27)21-48(29-8-4-7-28(43)17-29)40(49)53-36-22-47-13-11-25(36)12-14-47/h3-10,15-17,19-20,23,25,34,36-39H,11-14,18,21-22H2,1-2H3/t34-,36-,37?,38?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate has a molecular weight of 786.68 g/mol, XLogP of 9.55, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethoxy]oxiran-2-yl]phenyl]methyl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 144638603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).