[5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate

C21H27FN2O7 — CID 155214496

IUPAC[5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate
SMILESCC(=O)NC1C(C)OC(CNC(=O)Cc2cccc(F)c2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H27FN2O7/c1-11-19(24-12(2)25)21(31-14(4)27)20(30-13(3)26)17(29-11)10-23-18(28)9-15-6-5-7-16(22)8-15/h5-8,11,17,19-21H,9-10H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyBRIRTSXWTRSWRE-UHFFFAOYSA-N
MW438.45 g/mol
LogP0.64
Rot. Bonds7

About [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate

[5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate (PubChem CID 155214496) has the molecular formula C21H27FN2O7 and a molecular weight of 438.45 g/mol. Its IUPAC name is [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate
PubChem CID155214496
Molecular FormulaC21H27FN2O7
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name[5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate
SMILESCC(=O)NC1C(C)OC(CNC(=O)Cc2cccc(F)c2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H27FN2O7/c1-11-19(24-12(2)25)21(31-14(4)27)20(30-13(3)26)17(29-11)10-23-18(28)9-15-6-5-7-16(22)8-15/h5-8,11,17,19-21H,9-10H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyBRIRTSXWTRSWRE-UHFFFAOYSA-N
XLogP0.64
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate?
The IUPAC name of [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate (CID 155214496) is [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate?
The canonical SMILES for [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate is CC(=O)NC1C(C)OC(CNC(=O)Cc2cccc(F)c2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate?
The InChIKey is BRIRTSXWTRSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O7/c1-11-19(24-12(2)25)21(31-14(4)27)20(30-13(3)26)17(29-11)10-23-18(28)9-15-6-5-7-16(22)8-15/h5-8,11,17,19-21H,9-10H2,1-4H3,(H,23,28)(H,24,25).
What are the key properties of [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate?
[5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate has a molecular weight of 438.45 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 155214496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).