2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

C22H24FN3O5 — CID 145070633

IUPAC2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(CCC=O)N1Cc2c(NCc3ccc(OC)cc3F)cccc2C1=O
InChIInChI=1S/C22H24FN3O5/c1-24-21(29)22(30,9-4-10-27)26-13-17-16(20(26)28)5-3-6-19(17)25-12-14-7-8-15(31-2)11-18(14)23/h3,5-8,10-11,25,30H,4,9,12-13H2,1-2H3,(H,24,29)
InChIKeyDHONSWIFWQMQDU-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.82
Rot. Bonds9

About 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070633) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
PubChem CID145070633
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(CCC=O)N1Cc2c(NCc3ccc(OC)cc3F)cccc2C1=O
InChIInChI=1S/C22H24FN3O5/c1-24-21(29)22(30,9-4-10-27)26-13-17-16(20(26)28)5-3-6-19(17)25-12-14-7-8-15(31-2)11-18(14)23/h3,5-8,10-11,25,30H,4,9,12-13H2,1-2H3,(H,24,29)
InChIKeyDHONSWIFWQMQDU-UHFFFAOYSA-N
XLogP1.82
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-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-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 130389182
[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 166797580
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070624
(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 166797671
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
CID 166797545
2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate
CID 145070220
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
CID 145070006
2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292863
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070423

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (CID 145070633) is 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(CCC=O)N1Cc2c(NCc3ccc(OC)cc3F)cccc2C1=O.
What is the InChIKey of 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The InChIKey is DHONSWIFWQMQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-24-21(29)22(30,9-4-10-27)26-13-17-16(20(26)28)5-3-6-19(17)25-12-14-7-8-15(31-2)11-18(14)23/h3,5-8,10-11,25,30H,4,9,12-13H2,1-2H3,(H,24,29).
What are the key properties of 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide has a molecular weight of 429.45 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).