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

C26H25F2N7O3 — CID 23403949

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCF)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25F2N7O3/c1-16(36)30-11-20-13-35(26(37)38-20)19-6-7-21(22(28)10-19)18-4-2-17(3-5-18)12-34-15-33-23-24(29-9-8-27)31-14-32-25(23)34/h2-7,10,14-15,20H,8-9,11-13H2,1H3,(H,30,36)(H,29,31,32)/t20-/m0/s1
InChIKeyWSKMKZDGXGLQHM-FQEVSTJZSA-N
MW521.53 g/mol
LogP3.52
Rot. Bonds9

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

N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403949) has the molecular formula C26H25F2N7O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)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-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23403949
Molecular FormulaC26H25F2N7O3
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCF)ncnc54)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25F2N7O3/c1-16(36)30-11-20-13-35(26(37)38-20)19-6-7-21(22(28)10-19)18-4-2-17(3-5-18)12-34-15-33-23-24(29-9-8-27)31-14-32-25(23)34/h2-7,10,14-15,20H,8-9,11-13H2,1H3,(H,30,36)(H,29,31,32)/t20-/m0/s1
InChIKeyWSKMKZDGXGLQHM-FQEVSTJZSA-N
XLogP3.52
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.52
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-(2-fluoroethylamino)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-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403949) is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)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-fluoroethylamino)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-fluoroethylamino)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(NCCF)ncnc54)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is WSKMKZDGXGLQHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F2N7O3/c1-16(36)30-11-20-13-35(26(37)38-20)19-6-7-21(22(28)10-19)18-4-2-17(3-5-18)12-34-15-33-23-24(29-9-8-27)31-14-32-25(23)34/h2-7,10,14-15,20H,8-9,11-13H2,1H3,(H,30,36)(H,29,31,32)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 521.53 g/mol, XLogP of 3.52, 9 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-(2-fluoroethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).