N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C26H26FN7O4 — CID 23403950

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCO)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H26FN7O4/c1-16(36)29-11-20-13-34(26(37)38-20)19-6-7-21(22(27)10-19)18-4-2-17(3-5-18)12-33-15-32-23-24(28-8-9-35)30-14-31-25(23)33/h2-7,10,14-15,20,35H,8-9,11-13H2,1H3,(H,29,36)(H,28,30,31)/t20-/m0/s1
InChIKeySHVABZNIAZCGME-FQEVSTJZSA-N
MW519.54 g/mol
LogP2.55
Rot. Bonds9

About N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403950) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23403950
Molecular FormulaC26H26FN7O4
Molecular Weight519.54 g/mol
Exact Mass519.20
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCO)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H26FN7O4/c1-16(36)29-11-20-13-34(26(37)38-20)19-6-7-21(22(27)10-19)18-4-2-17(3-5-18)12-33-15-32-23-24(28-8-9-35)30-14-31-25(23)33/h2-7,10,14-15,20,35H,8-9,11-13H2,1H3,(H,29,36)(H,28,30,31)/t20-/m0/s1
InChIKeySHVABZNIAZCGME-FQEVSTJZSA-N
XLogP2.55
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403950) is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCO)ncnc54)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is SHVABZNIAZCGME-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26FN7O4/c1-16(36)29-11-20-13-34(26(37)38-20)19-6-7-21(22(27)10-19)18-4-2-17(3-5-18)12-33-15-32-23-24(28-8-9-35)30-14-31-25(23)33/h2-7,10,14-15,20,35H,8-9,11-13H2,1H3,(H,29,36)(H,28,30,31)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 519.54 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).