N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide

C31H40FN3O4 — CID 145070377

About N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide

N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide (PubChem CID 145070377) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide
• PubChem CID: 145070377
• Molecular Formula: C31H40FN3O4
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.30
• IUPAC Name: N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide
• SMILES: C=C(CC)NC(=O)C(O)N1Cc2c(CCc3ccc(CN4CC(C)(C)OC(C)(C)C4)cc3F)cccc2C1=O
• InChI: InChI=1S/C31H40FN3O4/c1-7-20(2)33-27(36)29(38)35-17-25-22(9-8-10-24(25)28(35)37)13-14-23-12-11-21(15-26(23)32)16-34-18-30(3,4)39-31(5,6)19-34/h8-12,15,29,38H,2,7,13-14,16-19H2,1,3-6H3,(H,33,36)
• InChIKey: FKYSCKALJNBUEJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide (CID 145070377) is N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide is C=C(CC)NC(=O)C(O)N1Cc2c(CCc3ccc(CN4CC(C)(C)OC(C)(C)C4)cc3F)cccc2C1=O.

What is the InChIKey of N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide?

The InChIKey is FKYSCKALJNBUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O4/c1-7-20(2)33-27(36)29(38)35-17-25-22(9-8-10-24(25)28(35)37)13-14-23-12-11-21(15-26(23)32)16-34-18-30(3,4)39-31(5,6)19-34/h8-12,15,29,38H,2,7,13-14,16-19H2,1,3-6H3,(H,33,36).

What are the key properties of N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide?

N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide has a molecular weight of 537.68 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-2-[7-[2-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]ethyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 145070377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).