N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide

C22H24FN3O6 — CID 146540939

IUPACN-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
SMILESCCC(=O)NC(=O)C(O)N1Cc2c(NCc3cc(OCCO)ccc3F)cccc2C1=O
InChIInChI=1S/C22H24FN3O6/c1-2-19(28)25-20(29)22(31)26-12-16-15(21(26)30)4-3-5-18(16)24-11-13-10-14(32-9-8-27)6-7-17(13)23/h3-7,10,22,24,27,31H,2,8-9,11-12H2,1H3,(H,25,28,29)
InChIKeyLKOXDFVWDYBBGO-UHFFFAOYSA-N
MW445.45 g/mol
LogP1.14
Rot. Bonds9

About N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide

N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide (PubChem CID 146540939) has the molecular formula C22H24FN3O6 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide.

Molecular Properties

Compound NameN-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
PubChem CID146540939
Molecular FormulaC22H24FN3O6
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC NameN-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
SMILESCCC(=O)NC(=O)C(O)N1Cc2c(NCc3cc(OCCO)ccc3F)cccc2C1=O
InChIInChI=1S/C22H24FN3O6/c1-2-19(28)25-20(29)22(31)26-12-16-15(21(26)30)4-3-5-18(16)24-11-13-10-14(32-9-8-27)6-7-17(13)23/h3-7,10,22,24,27,31H,2,8-9,11-12H2,1H3,(H,25,28,29)
InChIKeyLKOXDFVWDYBBGO-UHFFFAOYSA-N
XLogP1.14
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
CID 140817422
[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
CID 121314573
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070624
[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
[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 130389137
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314548
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide?
The IUPAC name of N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide (CID 146540939) is N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide.
What is the SMILES notation for N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide?
The canonical SMILES for N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide is CCC(=O)NC(=O)C(O)N1Cc2c(NCc3cc(OCCO)ccc3F)cccc2C1=O.
What is the InChIKey of N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide?
The InChIKey is LKOXDFVWDYBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O6/c1-2-19(28)25-20(29)22(31)26-12-16-15(21(26)30)4-3-5-18(16)24-11-13-10-14(32-9-8-27)6-7-17(13)23/h3-7,10,22,24,27,31H,2,8-9,11-12H2,1H3,(H,25,28,29).
What are the key properties of N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide?
N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide has a molecular weight of 445.45 g/mol, XLogP of 1.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide is sourced from PubChem (CID 146540939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).