N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide

C23H20F3N3O4 — CID 135326069

IUPACN-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
SMILESO=C1CCCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H20F3N3O4/c24-16-7-5-15(6-8-16)23(25,26)22(33)27-11-13-4-9-17-14(10-13)12-29(21(17)32)18-2-1-3-19(30)28-20(18)31/h4-10,18H,1-3,11-12H2,(H,27,33)(H,28,30,31)
InChIKeyWGZUCMZNQLMQNZ-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.38
Rot. Bonds5

About N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide

N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide (PubChem CID 135326069) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
PubChem CID135326069
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC NameN-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
SMILESO=C1CCCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H20F3N3O4/c24-16-7-5-15(6-8-16)23(25,26)22(33)27-11-13-4-9-17-14(10-13)12-29(21(17)32)18-2-1-3-19(30)28-20(18)31/h4-10,18H,1-3,11-12H2,(H,27,33)(H,28,30,31)
InChIKeyWGZUCMZNQLMQNZ-UHFFFAOYSA-N
XLogP2.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 166818458
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(3-fluorophenyl)acetamide
CID 175954638
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
CID 175954644
2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 130219446
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-fluoro-2-pyridinyl)acetamide
CID 118647079
2-(3-chloro-4-methylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118646974
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799
2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647063

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide (CID 135326069) is N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide is O=C1CCCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide?
The InChIKey is WGZUCMZNQLMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-16-7-5-15(6-8-16)23(25,26)22(33)27-11-13-4-9-17-14(10-13)12-29(21(17)32)18-2-1-3-19(30)28-20(18)31/h4-10,18H,1-3,11-12H2,(H,27,33)(H,28,30,31).
What are the key properties of N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide?
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide has a molecular weight of 459.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135326069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).