6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide

C42H37FN4O6 — CID 145219607

IUPAC6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1cccc(-c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)c1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C42H37FN4O6/c43-34-19-15-30(16-20-34)32-17-21-35-37(26-32)52-41(50)46(35)40(49)45-24-7-5-12-29-13-8-14-31(25-29)33-18-22-36-38(27-33)53-42(51)47(36)39(48)44-23-6-4-11-28-9-2-1-3-10-28/h1-3,8-10,13-22,25-27H,4-7,11-12,23-24H2,(H,44,48)(H,45,49)
InChIKeyLJMOKMJFHZOGBQ-UHFFFAOYSA-N
MW712.78 g/mol
LogP8.14
Rot. Bonds12

About 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide

6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide (PubChem CID 145219607) has the molecular formula C42H37FN4O6 and a molecular weight of 712.78 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide
PubChem CID145219607
Molecular FormulaC42H37FN4O6
Molecular Weight712.78 g/mol
Exact Mass712.27
IUPAC Name6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1cccc(-c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)c1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C42H37FN4O6/c43-34-19-15-30(16-20-34)32-17-21-35-37(26-32)52-41(50)46(35)40(49)45-24-7-5-12-29-13-8-14-31(25-29)33-18-22-36-38(27-33)53-42(51)47(36)39(48)44-23-6-4-11-28-9-2-1-3-10-28/h1-3,8-10,13-22,25-27H,4-7,11-12,23-24H2,(H,44,48)(H,45,49)
InChIKeyLJMOKMJFHZOGBQ-UHFFFAOYSA-N
XLogP8.14
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide with MolForge

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Related Compounds

US10226452, Example 26
CID 118513812
6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 23
CID 118513793
US10226452, Example 52
CID 118513803
US10226452, Example 3
CID 118513804
US10226452, Example 24
CID 118513805
US10226452, Example 21
CID 118513827
US10226452, Example 9
CID 118513830
US10226452, Example 22
CID 118513832
US10226452, Example 2
CID 118513840
US10226452, Example 27
CID 118513841
US10226452, Example 20
CID 118513870

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide (CID 145219607) is 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1cccc(-c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)c1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide?
The InChIKey is LJMOKMJFHZOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN4O6/c43-34-19-15-30(16-20-34)32-17-21-35-37(26-32)52-41(50)46(35)40(49)45-24-7-5-12-29-13-8-14-31(25-29)33-18-22-36-38(27-33)53-42(51)47(36)39(48)44-23-6-4-11-28-9-2-1-3-10-28/h1-3,8-10,13-22,25-27H,4-7,11-12,23-24H2,(H,44,48)(H,45,49).
What are the key properties of 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide?
6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-oxo-N-[4-[3-[2-oxo-3-(4-phenylbutylcarbamoyl)-1,3-benzoxazol-6-yl]phenyl]butyl]-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 145219607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).