6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

C27H26F2N2O3 — CID 87109245

IUPAC6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCN1Cc2c(cccc2-c2cc(F)cc(F)c2)C1=O)NOCc1ccccc1
InChIInChI=1S/C27H26F2N2O3/c28-21-14-20(15-22(29)16-21)23-10-7-11-24-25(23)17-31(27(24)33)13-6-2-5-12-26(32)30-34-18-19-8-3-1-4-9-19/h1,3-4,7-11,14-16H,2,5-6,12-13,17-18H2,(H,30,32)
InChIKeyYYPNKNQDVKPAOF-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.40
Rot. Bonds10

About 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (PubChem CID 87109245) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
PubChem CID87109245
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCN1Cc2c(cccc2-c2cc(F)cc(F)c2)C1=O)NOCc1ccccc1
InChIInChI=1S/C27H26F2N2O3/c28-21-14-20(15-22(29)16-21)23-10-7-11-24-25(23)17-31(27(24)33)13-6-2-5-12-26(32)30-34-18-19-8-3-1-4-9-19/h1,3-4,7-11,14-16H,2,5-6,12-13,17-18H2,(H,30,32)
InChIKeyYYPNKNQDVKPAOF-UHFFFAOYSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (CID 87109245) is 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is O=C(CCCCCN1Cc2c(cccc2-c2cc(F)cc(F)c2)C1=O)NOCc1ccccc1.
What is the InChIKey of 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The InChIKey is YYPNKNQDVKPAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c28-21-14-20(15-22(29)16-21)23-10-7-11-24-25(23)17-31(27(24)33)13-6-2-5-12-26(32)30-34-18-19-8-3-1-4-9-19/h1,3-4,7-11,14-16H,2,5-6,12-13,17-18H2,(H,30,32).
What are the key properties of 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide has a molecular weight of 464.51 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(3,5-difluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is sourced from PubChem (CID 87109245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).