N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide

C18H23FN4O16 — CID 143689720

IUPACN-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide
SMILESCC(=O)NC(O)(O)C1OC(=O)N(c2ccc(N3C(O)(O)C(O)(O)N(C(C)=O)C(O)(O)C3(O)O)c(F)c2)C1(O)O
InChIInChI=1S/C18H23FN4O16/c1-6(24)20-13(27,28)11-14(29,30)21(12(26)39-11)8-3-4-10(9(19)5-8)23-17(35,36)15(31,32)22(7(2)25)16(33,34)18(23,37)38/h3-5,11,27-38H,1-2H3,(H,20,24)
InChIKeyMIKRYCBSOFKTKY-UHFFFAOYSA-N
MW570.39 g/mol
LogP-7.21
Rot. Bonds4

About N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide

N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide (PubChem CID 143689720) has the molecular formula C18H23FN4O16 and a molecular weight of 570.39 g/mol. Its IUPAC name is N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide
PubChem CID143689720
Molecular FormulaC18H23FN4O16
Molecular Weight570.39 g/mol
Exact Mass570.11
IUPAC NameN-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide
SMILESCC(=O)NC(O)(O)C1OC(=O)N(c2ccc(N3C(O)(O)C(O)(O)N(C(C)=O)C(O)(O)C3(O)O)c(F)c2)C1(O)O
InChIInChI=1S/C18H23FN4O16/c1-6(24)20-13(27,28)11-14(29,30)21(12(26)39-11)8-3-4-10(9(19)5-8)23-17(35,36)15(31,32)22(7(2)25)16(33,34)18(23,37)38/h3-5,11,27-38H,1-2H3,(H,20,24)
InChIKeyMIKRYCBSOFKTKY-UHFFFAOYSA-N
XLogP-7.21
TPSA324.95 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.39
LogP ≤ 5-7.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide with MolForge

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Related Compounds

CID 145494795
CID 145494795
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CID 67692426
S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate
CID 54232423
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CID 86725189
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-4-hydroxy-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 170454918
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-(2-methyl-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70883888
N-[[(5S)-3-[4-(3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155725001
N-[[(4S)-3-[3-fluoro-4-(4-nitrosopiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 54525233
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide?
The IUPAC name of N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide (CID 143689720) is N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide.
What is the SMILES notation for N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide?
The canonical SMILES for N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide is CC(=O)NC(O)(O)C1OC(=O)N(c2ccc(N3C(O)(O)C(O)(O)N(C(C)=O)C(O)(O)C3(O)O)c(F)c2)C1(O)O.
What is the InChIKey of N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide?
The InChIKey is MIKRYCBSOFKTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O16/c1-6(24)20-13(27,28)11-14(29,30)21(12(26)39-11)8-3-4-10(9(19)5-8)23-17(35,36)15(31,32)22(7(2)25)16(33,34)18(23,37)38/h3-5,11,27-38H,1-2H3,(H,20,24).
What are the key properties of N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide?
N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide has a molecular weight of 570.39 g/mol, XLogP of -7.21, 4 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide is sourced from PubChem (CID 143689720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).