benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate

C30H25FN4O9 — CID 136607729

IUPACbenzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate
SMILESCC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)C1OCCN(c2cc(F)cc(C(=O)OCc3ccccc3)c2)C1=O
InChIInChI=1S/C30H25FN4O9/c1-17(36)43-24(27(37)32-22-9-7-19(8-10-22)26-33-30(40)44-34-26)25-28(38)35(11-12-41-25)23-14-20(13-21(31)15-23)29(39)42-16-18-5-3-2-4-6-18/h2-10,13-15,24-25H,11-12,16H2,1H3,(H,32,37)(H,33,34,40)
InChIKeyLPHGTWSYEKWJKI-UHFFFAOYSA-N
MW604.55 g/mol
LogP2.83
Rot. Bonds9

About benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate

benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate (PubChem CID 136607729) has the molecular formula C30H25FN4O9 and a molecular weight of 604.55 g/mol. Its IUPAC name is benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate
PubChem CID136607729
Molecular FormulaC30H25FN4O9
Molecular Weight604.55 g/mol
Exact Mass604.16
IUPAC Namebenzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate
SMILESCC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)C1OCCN(c2cc(F)cc(C(=O)OCc3ccccc3)c2)C1=O
InChIInChI=1S/C30H25FN4O9/c1-17(36)43-24(27(37)32-22-9-7-19(8-10-22)26-33-30(40)44-34-26)25-28(38)35(11-12-41-25)23-14-20(13-21(31)15-23)29(39)42-16-18-5-3-2-4-6-18/h2-10,13-15,24-25H,11-12,16H2,1H3,(H,32,37)(H,33,34,40)
InChIKeyLPHGTWSYEKWJKI-UHFFFAOYSA-N
XLogP2.83
TPSA170.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate with MolForge

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Related Compounds

2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
CID 136625641
benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid
CID 158998562
2-[4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxy-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 136612275
[1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate
CID 137037502
benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67221646
[1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate
CID 67035405
2-fluoro-5-[2-[1-hydroxy-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide
CID 136657458
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181985
[1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate
CID 136629988
[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate
CID 58181728
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 77249217

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate?
The IUPAC name of benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate (CID 136607729) is benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate.
What is the SMILES notation for benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate?
The canonical SMILES for benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate is CC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)C1OCCN(c2cc(F)cc(C(=O)OCc3ccccc3)c2)C1=O.
What is the InChIKey of benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate?
The InChIKey is LPHGTWSYEKWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O9/c1-17(36)43-24(27(37)32-22-9-7-19(8-10-22)26-33-30(40)44-34-26)25-28(38)35(11-12-41-25)23-14-20(13-21(31)15-23)29(39)42-16-18-5-3-2-4-6-18/h2-10,13-15,24-25H,11-12,16H2,1H3,(H,32,37)(H,33,34,40).
What are the key properties of benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate?
benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate has a molecular weight of 604.55 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoate is sourced from PubChem (CID 136607729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).