8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide

C42H57BrN3O7+ — CID 158052163

IUPAC8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.Cc1cc(C(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1OCCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIInChI=1S/C42H55N3O7.BrH/c1-28-21-31(29(2)43-24-37(47)35-22-34(46)23-36-41(35)51-26-40(48)44-36)13-14-38(28)50-20-8-17-45-18-15-30(16-19-45)39(25-45)52-27-42(49,33-11-6-7-12-33)32-9-4-3-5-10-32;/h3-5,9-10,13-14,21-23,29-30,33,37,39,43,47,49H,6-8,11-12,15-20,24-27H2,1-2H3,(H-,44,46,48);1H/p+1/t29?,30?,37-,39-,42+,45?;/m0./s1
InChIKeyOUZWGELGGRVXBG-DEVFPHHQSA-O
MW795.84 g/mol
LogP6.47
Rot. Bonds15

About 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide

8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 158052163) has the molecular formula C42H57BrN3O7+ and a molecular weight of 795.84 g/mol. Its IUPAC name is 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide.

Molecular Properties

Compound Name8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide
PubChem CID158052163
Molecular FormulaC42H57BrN3O7+
Molecular Weight795.84 g/mol
Exact Mass794.34
IUPAC Name8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.Cc1cc(C(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1OCCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIInChI=1S/C42H55N3O7.BrH/c1-28-21-31(29(2)43-24-37(47)35-22-34(46)23-36-41(35)51-26-40(48)44-36)13-14-38(28)50-20-8-17-45-18-15-30(16-19-45)39(25-45)52-27-42(49,33-11-6-7-12-33)32-9-4-3-5-10-32;/h3-5,9-10,13-14,21-23,29-30,33,37,39,43,47,49H,6-8,11-12,15-20,24-27H2,1-2H3,(H-,44,46,48);1H/p+1/t29?,30?,37-,39-,42+,45?;/m0./s1
InChIKeyOUZWGELGGRVXBG-DEVFPHHQSA-O
XLogP6.47
TPSA129.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.84
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide?
The IUPAC name of 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide (CID 158052163) is 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide.
What is the SMILES notation for 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide?
The canonical SMILES for 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide is Br.Cc1cc(C(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1OCCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.
What is the InChIKey of 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is OUZWGELGGRVXBG-DEVFPHHQSA-O. The full InChI is InChI=1S/C42H55N3O7.BrH/c1-28-21-31(29(2)43-24-37(47)35-22-34(46)23-36-41(35)51-26-40(48)44-36)13-14-38(28)50-20-8-17-45-18-15-30(16-19-45)39(25-45)52-27-42(49,33-11-6-7-12-33)32-9-4-3-5-10-32;/h3-5,9-10,13-14,21-23,29-30,33,37,39,43,47,49H,6-8,11-12,15-20,24-27H2,1-2H3,(H-,44,46,48);1H/p+1/t29?,30?,37-,39-,42+,45?;/m0./s1.
What are the key properties of 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide?
8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 795.84 g/mol, XLogP of 6.47, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 158052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).