2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C15H18FN3O3 — CID 176717984

IUPAC2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2ccc(CN)c(F)c2C1=O
InChIInChI=1S/C15H18FN3O3/c1-18-14(21)11(3-2-6-20)19-8-10-5-4-9(7-17)13(16)12(10)15(19)22/h4-6,11H,2-3,7-8,17H2,1H3,(H,18,21)
InChIKeyXTYPVVGAXAXWSO-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.33
Rot. Bonds6

About 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 176717984) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID176717984
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2ccc(CN)c(F)c2C1=O
InChIInChI=1S/C15H18FN3O3/c1-18-14(21)11(3-2-6-20)19-8-10-5-4-9(7-17)13(16)12(10)15(19)22/h4-6,11H,2-3,7-8,17H2,1H3,(H,18,21)
InChIKeyXTYPVVGAXAXWSO-UHFFFAOYSA-N
XLogP0.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717722
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 170731571
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 145070308
N-methyl-5-oxo-2-[3-oxo-5-[(propylcarbamoylamino)methyl]-1H-isoindol-2-yl]pentanamide
CID 156721862
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 176717984) is 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2ccc(CN)c(F)c2C1=O.
What is the InChIKey of 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is XTYPVVGAXAXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-18-14(21)11(3-2-6-20)19-8-10-5-4-9(7-17)13(16)12(10)15(19)22/h4-6,11H,2-3,7-8,17H2,1H3,(H,18,21).
What are the key properties of 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 307.33 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176717984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).