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

C28H30FN7O4 — CID 23403953

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCCCO)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H30FN7O4/c1-18(38)31-13-22-15-36(28(39)40-22)21-8-9-23(24(29)12-21)20-6-4-19(5-7-20)14-35-17-34-25-26(30-10-2-3-11-37)32-16-33-27(25)35/h4-9,12,16-17,22,37H,2-3,10-11,13-15H2,1H3,(H,31,38)(H,30,32,33)/t22-/m0/s1
InChIKeyGNKXQTWRKFUWKT-QFIPXVFZSA-N
MW547.59 g/mol
LogP3.33
Rot. Bonds11

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

N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403953) has the molecular formula C28H30FN7O4 and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)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-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23403953
Molecular FormulaC28H30FN7O4
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCCCO)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H30FN7O4/c1-18(38)31-13-22-15-36(28(39)40-22)21-8-9-23(24(29)12-21)20-6-4-19(5-7-20)14-35-17-34-25-26(30-10-2-3-11-37)32-16-33-27(25)35/h4-9,12,16-17,22,37H,2-3,10-11,13-15H2,1H3,(H,31,38)(H,30,32,33)/t22-/m0/s1
InChIKeyGNKXQTWRKFUWKT-QFIPXVFZSA-N
XLogP3.33
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)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-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403953) is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)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-(4-hydroxybutylamino)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-(4-hydroxybutylamino)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(NCCCCO)ncnc54)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is GNKXQTWRKFUWKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN7O4/c1-18(38)31-13-22-15-36(28(39)40-22)21-8-9-23(24(29)12-21)20-6-4-19(5-7-20)14-35-17-34-25-26(30-10-2-3-11-37)32-16-33-27(25)35/h4-9,12,16-17,22,37H,2-3,10-11,13-15H2,1H3,(H,31,38)(H,30,32,33)/t22-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[6-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 547.59 g/mol, XLogP of 3.33, 11 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-(4-hydroxybutylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).