3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide

C23H24FN5O5 — CID 58181663

IUPAC3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)cc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1
InChIInChI=1S/C23H24FN5O5/c1-28(2)22(32)12-7-14(24)10-16(9-12)29-5-6-34-19(23(29)33)18(30)21(31)27-15-3-4-17-13(8-15)11-26-20(17)25/h3-4,7-10,18-19,30H,5-6,11H2,1-2H3,(H2,25,26)(H,27,31)/t18-,19-/m1/s1
InChIKeyKQTIKZQEZBSLHM-RTBURBONSA-N
MW469.47 g/mol
LogP0.48
Rot. Bonds5

About 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide

3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 58181663) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide
PubChem CID58181663
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)cc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1
InChIInChI=1S/C23H24FN5O5/c1-28(2)22(32)12-7-14(24)10-16(9-12)29-5-6-34-19(23(29)33)18(30)21(31)27-15-3-4-17-13(8-15)11-26-20(17)25/h3-4,7-10,18-19,30H,5-6,11H2,1-2H3,(H2,25,26)(H,27,31)/t18-,19-/m1/s1
InChIKeyKQTIKZQEZBSLHM-RTBURBONSA-N
XLogP0.48
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide
CID 46220862
N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(2-cyanophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 50995571
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 58181453
(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide
CID 58181818
N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 67222893
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide
CID 46223994
(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide
CID 50995398
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[2-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 50995575
(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 50997353
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181373
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2-fluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181392
4-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetyl]amino]benzamide
CID 58181405

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide (CID 58181663) is 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)cc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1.
What is the InChIKey of 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is KQTIKZQEZBSLHM-RTBURBONSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-28(2)22(32)12-7-14(24)10-16(9-12)29-5-6-34-19(23(29)33)18(30)21(31)27-15-3-4-17-13(8-15)11-26-20(17)25/h3-4,7-10,18-19,30H,5-6,11H2,1-2H3,(H2,25,26)(H,27,31)/t18-,19-/m1/s1.
What are the key properties of 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide?
3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 469.47 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 58181663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).