8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide

C42H54BrN3O7 — CID 161044579

About 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide

8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide (PubChem CID 161044579) has the molecular formula C42H54BrN3O7 and a molecular weight of 792.81 g/mol. Its IUPAC name is 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide.

Molecular Properties

• Compound Name: 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide
• PubChem CID: 161044579
• Molecular Formula: C42H54BrN3O7
• Molecular Weight: 792.81 g/mol
• Exact Mass: 791.31
• IUPAC Name: 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide
• SMILES: Cc1cc(CNC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1CC(=O)CC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.[Br-]
• InChI: InChI=1S/C42H53N3O7.BrH/c1-28-19-29(23-43-24-38(48)36-21-35(47)22-37-41(36)51-26-40(49)44-37)11-12-31(28)20-34(46)15-18-45-16-13-30(14-17-45)39(25-45)52-27-42(50,33-9-5-6-10-33)32-7-3-2-4-8-32;/h2-4,7-8,11-12,19,21-22,30,33,38-39,43,48,50H,5-6,9-10,13-18,20,23-27H2,1H3,(H-,44,47,49);1H/t30?,38-,39-,42+,45?;/m0./s1
• InChIKey: BISAUGAGGGHGEO-NVCFFFBLSA-N
• XLogP: 2.06
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.81
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide?

The IUPAC name of 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide (CID 161044579) is 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide.

What is the SMILES notation for 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide?

The canonical SMILES for 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide is Cc1cc(CNC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1CC(=O)CC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.[Br-].

What is the InChIKey of 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide?

The InChIKey is BISAUGAGGGHGEO-NVCFFFBLSA-N. The full InChI is InChI=1S/C42H53N3O7.BrH/c1-28-19-29(23-43-24-38(48)36-21-35(47)22-37-41(36)51-26-40(49)44-37)11-12-31(28)20-34(46)15-18-45-16-13-30(14-17-45)39(25-45)52-27-42(50,33-9-5-6-10-33)32-7-3-2-4-8-32;/h2-4,7-8,11-12,19,21-22,30,33,38-39,43,48,50H,5-6,9-10,13-18,20,23-27H2,1H3,(H-,44,47,49);1H/t30?,38-,39-,42+,45?;/m0./s1.

What are the key properties of 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide?

8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide has a molecular weight of 792.81 g/mol, XLogP of 2.06, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide is sourced from PubChem (CID 161044579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).