2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C21H22FN3O4 — CID 145069989

IUPAC2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(NCc3cccc(O)c3F)cccc2C1=O
InChIInChI=1S/C21H22FN3O4/c1-23-20(28)17(8-4-10-26)25-12-15-14(21(25)29)6-3-7-16(15)24-11-13-5-2-9-18(27)19(13)22/h2-3,5-7,9-10,17,24,27H,4,8,11-12H2,1H3,(H,23,28)
InChIKeyJJGGWQUADQPNJF-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.19
Rot. Bonds8

About 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 145069989) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID145069989
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(NCc3cccc(O)c3F)cccc2C1=O
InChIInChI=1S/C21H22FN3O4/c1-23-20(28)17(8-4-10-26)25-12-15-14(21(25)29)6-3-7-16(15)24-11-13-5-2-9-18(27)19(13)22/h2-3,5-7,9-10,17,24,27H,4,8,11-12H2,1H3,(H,23,28)
InChIKeyJJGGWQUADQPNJF-UHFFFAOYSA-N
XLogP2.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
N-methyl-5-oxo-2-[3-oxo-7-(propanoylamino)-1H-isoindol-2-yl]pentanamide
CID 168945434
2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070669
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145282147
2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701150
2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176717984
N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166701395
2-[7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701563
N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 170121129

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 145069989) is 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(NCc3cccc(O)c3F)cccc2C1=O.
What is the InChIKey of 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is JJGGWQUADQPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-23-20(28)17(8-4-10-26)25-12-15-14(21(25)29)6-3-7-16(15)24-11-13-5-2-9-18(27)19(13)22/h2-3,5-7,9-10,17,24,27H,4,8,11-12H2,1H3,(H,23,28).
What are the key properties of 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 399.42 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145069989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).