6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide

C45H44FIN4O7 — CID 145219582

IUPAC6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESCOCI(C)c1ccc(CCCCNC(=O)n2c(=O)oc3cc(-c4ccc(CCCCNC(=O)n5c(=O)oc6cc(-c7ccc(F)cc7)ccc65)cc4)ccc32)cc1
InChIInChI=1S/C45H44FIN4O7/c1-47(29-56-2)37-21-11-31(12-22-37)8-4-6-26-49-43(53)50-38-23-17-34(27-40(38)57-44(50)54)32-13-9-30(10-14-32)7-3-5-25-48-42(52)51-39-24-18-35(28-41(39)58-45(51)55)33-15-19-36(46)20-16-33/h9-24,27-28H,3-8,25-26,29H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyYEUQOYLHVQKFGF-UHFFFAOYSA-N
MW898.77 g/mol
LogP9.05
Rot. Bonds15

About 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide

6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide (PubChem CID 145219582) has the molecular formula C45H44FIN4O7 and a molecular weight of 898.77 g/mol. Its IUPAC name is 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
PubChem CID145219582
Molecular FormulaC45H44FIN4O7
Molecular Weight898.77 g/mol
Exact Mass898.22
IUPAC Name6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESCOCI(C)c1ccc(CCCCNC(=O)n2c(=O)oc3cc(-c4ccc(CCCCNC(=O)n5c(=O)oc6cc(-c7ccc(F)cc7)ccc65)cc4)ccc32)cc1
InChIInChI=1S/C45H44FIN4O7/c1-47(29-56-2)37-21-11-31(12-22-37)8-4-6-26-49-43(53)50-38-23-17-34(27-40(38)57-44(50)54)32-13-9-30(10-14-32)7-3-5-25-48-42(52)51-39-24-18-35(28-41(39)58-45(51)55)33-15-19-36(46)20-16-33/h9-24,27-28H,3-8,25-26,29H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyYEUQOYLHVQKFGF-UHFFFAOYSA-N
XLogP9.05
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.77
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide with MolForge

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Related Compounds

6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 23
CID 118513793
US10226452, Example 24
CID 118513805
US10226452, Example 21
CID 118513827
US10226452, Example 9
CID 118513830
US10226452, Example 22
CID 118513832
6-(1-methylpiperidin-4-yl)-2-oxo-N-(2-phenylmethoxyethyl)-1,3-benzoxazole-3-carboxamide
CID 155513992
6-cyclohexyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155523592
5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155528410
6-(oxan-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155535152
6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155535217
2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide
CID 155536852

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide (CID 145219582) is 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide is COCI(C)c1ccc(CCCCNC(=O)n2c(=O)oc3cc(-c4ccc(CCCCNC(=O)n5c(=O)oc6cc(-c7ccc(F)cc7)ccc65)cc4)ccc32)cc1.
What is the InChIKey of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
The InChIKey is YEUQOYLHVQKFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44FIN4O7/c1-47(29-56-2)37-21-11-31(12-22-37)8-4-6-26-49-43(53)50-38-23-17-34(27-40(38)57-44(50)54)32-13-9-30(10-14-32)7-3-5-25-48-42(52)51-39-24-18-35(28-41(39)58-45(51)55)33-15-19-36(46)20-16-33/h9-24,27-28H,3-8,25-26,29H2,1-2H3,(H,48,52)(H,49,53).
What are the key properties of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide has a molecular weight of 898.77 g/mol, XLogP of 9.05, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-N-[4-[4-[methoxymethyl(methyl)-λ3-iodanyl]phenyl]butyl]-2-oxo-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 145219582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).