2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

C21H23FN4O4 — CID 130389182

IUPAC2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(CCC=O)N1Cc2c(NCc3cc(N)ccc3F)cccc2C1=O
InChIInChI=1S/C21H23FN4O4/c1-24-20(29)21(30,8-3-9-27)26-12-16-15(19(26)28)4-2-5-18(16)25-11-13-10-14(23)6-7-17(13)22/h2,4-7,9-10,25,30H,3,8,11-12,23H2,1H3,(H,24,29)
InChIKeyJJXCGGIWRBPCRZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.39
Rot. Bonds8

About 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (PubChem CID 130389182) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
PubChem CID130389182
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(CCC=O)N1Cc2c(NCc3cc(N)ccc3F)cccc2C1=O
InChIInChI=1S/C21H23FN4O4/c1-24-20(29)21(30,8-3-9-27)26-12-16-15(19(26)28)4-2-5-18(16)25-11-13-10-14(23)6-7-17(13)22/h2,4-7,9-10,25,30H,3,8,11-12,23H2,1H3,(H,24,29)
InChIKeyJJXCGGIWRBPCRZ-UHFFFAOYSA-N
XLogP1.39
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (CID 130389182) is 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(CCC=O)N1Cc2c(NCc3cc(N)ccc3F)cccc2C1=O.
What is the InChIKey of 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The InChIKey is JJXCGGIWRBPCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-24-20(29)21(30,8-3-9-27)26-12-16-15(19(26)28)4-2-5-18(16)25-11-13-10-14(23)6-7-17(13)22/h2,4-7,9-10,25,30H,3,8,11-12,23H2,1H3,(H,24,29).
What are the key properties of 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide has a molecular weight of 414.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 130389182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).