[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate

C26H28FN3O7 — CID 86293034

IUPAC[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate
SMILESCCOC(=O)N(C[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C26H28FN3O7/c1-3-36-26(34)29(18-8-9-23(22(27)14-18)28-10-12-35-13-11-28)15-19(37-17(2)31)16-30-24(32)20-6-4-5-7-21(20)25(30)33/h4-9,14,19H,3,10-13,15-16H2,1-2H3/t19-/m1/s1
InChIKeySVOSGQHNQMBGRF-LJQANCHMSA-N
MW513.52 g/mol
LogP2.85
Rot. Bonds8

About [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate

[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate (PubChem CID 86293034) has the molecular formula C26H28FN3O7 and a molecular weight of 513.52 g/mol. Its IUPAC name is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate
PubChem CID86293034
Molecular FormulaC26H28FN3O7
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate
SMILESCCOC(=O)N(C[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C26H28FN3O7/c1-3-36-26(34)29(18-8-9-23(22(27)14-18)28-10-12-35-13-11-28)15-19(37-17(2)31)16-30-24(32)20-6-4-5-7-21(20)25(30)33/h4-9,14,19H,3,10-13,15-16H2,1-2H3/t19-/m1/s1
InChIKeySVOSGQHNQMBGRF-LJQANCHMSA-N
XLogP2.85
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 11961359
tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 66700385
N-(3-amino-2-hydroxypropyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 23278484
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 70334634
[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate
CID 121351554
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide
CID 67302677
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
ethyl 5-[2-(2-fluorophenyl)-2-oxoethyl]-2-morpholin-4-ylbenzoate
CID 146955630

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate (CID 86293034) is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate is CCOC(=O)N(C[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
The InChIKey is SVOSGQHNQMBGRF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28FN3O7/c1-3-36-26(34)29(18-8-9-23(22(27)14-18)28-10-12-35-13-11-28)15-19(37-17(2)31)16-30-24(32)20-6-4-5-7-21(20)25(30)33/h4-9,14,19H,3,10-13,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate has a molecular weight of 513.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate is sourced from PubChem (CID 86293034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).