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

C25H24FN7O3 — CID 11648829

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCNc1ncnc2c1ncn2Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C25H24FN7O3/c1-15(34)28-10-19-12-33(25(35)36-19)18-7-8-20(21(26)9-18)17-5-3-16(4-6-17)11-32-14-31-22-23(27-2)29-13-30-24(22)32/h3-9,13-14,19H,10-12H2,1-2H3,(H,28,34)(H,27,29,30)/t19-/m0/s1
InChIKeyUVNYMKOAMFKSEJ-IBGZPJMESA-N
MW489.51 g/mol
LogP3.18
Rot. Bonds7

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

N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11648829) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)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-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11648829
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCNc1ncnc2c1ncn2Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C25H24FN7O3/c1-15(34)28-10-19-12-33(25(35)36-19)18-7-8-20(21(26)9-18)17-5-3-16(4-6-17)11-32-14-31-22-23(27-2)29-13-30-24(22)32/h3-9,13-14,19H,10-12H2,1-2H3,(H,28,34)(H,27,29,30)/t19-/m0/s1
InChIKeyUVNYMKOAMFKSEJ-IBGZPJMESA-N
XLogP3.18
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)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-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11648829) is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)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-(methylamino)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-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CNc1ncnc2c1ncn2Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is UVNYMKOAMFKSEJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-15(34)28-10-19-12-33(25(35)36-19)18-7-8-20(21(26)9-18)17-5-3-16(4-6-17)11-32-14-31-22-23(27-2)29-13-30-24(22)32/h3-9,13-14,19H,10-12H2,1-2H3,(H,28,34)(H,27,29,30)/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 489.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11648829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).