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

C26H26FN7O3 — CID 23404078

IUPACN-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(N(C)C)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H26FN7O3/c1-16(35)28-11-20-13-34(26(36)37-20)19-8-9-21(22(27)10-19)18-6-4-17(5-7-18)12-33-15-31-23-24(32(2)3)29-14-30-25(23)33/h4-10,14-15,20H,11-13H2,1-3H3,(H,28,35)/t20-/m0/s1
InChIKeyFMZOPGQNLKDRAU-FQEVSTJZSA-N
MW503.54 g/mol
LogP3.21
Rot. Bonds7

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

N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23404078) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23404078
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC NameN-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(N(C)C)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H26FN7O3/c1-16(35)28-11-20-13-34(26(36)37-20)19-8-9-21(22(27)10-19)18-6-4-17(5-7-18)12-33-15-31-23-24(32(2)3)29-14-30-25(23)33/h4-10,14-15,20H,11-13H2,1-3H3,(H,28,35)/t20-/m0/s1
InChIKeyFMZOPGQNLKDRAU-FQEVSTJZSA-N
XLogP3.21
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23404078) is N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(N(C)C)ncnc54)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is FMZOPGQNLKDRAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-16(35)28-11-20-13-34(26(36)37-20)19-8-9-21(22(27)10-19)18-6-4-17(5-7-18)12-33-15-31-23-24(32(2)3)29-14-30-25(23)33/h4-10,14-15,20H,11-13H2,1-3H3,(H,28,35)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 503.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23404078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).