4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid

C20H26FN3O7 — CID 142755752

IUPAC4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(OCC3(O)CCCN(C(=O)O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H26FN3O7/c1-13(25)22-10-15-11-24(19(28)31-15)14-3-4-17(16(21)9-14)30-12-20(29)5-2-7-23(8-6-20)18(26)27/h3-4,9,15,29H,2,5-8,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,20?/m0/s1
InChIKeyNIPICTYPQAFXFY-OOJLDXBWSA-N
MW439.44 g/mol
LogP1.56
Rot. Bonds6

About 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid

4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid (PubChem CID 142755752) has the molecular formula C20H26FN3O7 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid
PubChem CID142755752
Molecular FormulaC20H26FN3O7
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(OCC3(O)CCCN(C(=O)O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H26FN3O7/c1-13(25)22-10-15-11-24(19(28)31-15)14-3-4-17(16(21)9-14)30-12-20(29)5-2-7-23(8-6-20)18(26)27/h3-4,9,15,29H,2,5-8,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,20?/m0/s1
InChIKeyNIPICTYPQAFXFY-OOJLDXBWSA-N
XLogP1.56
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11273606
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
7-[3-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58916273
N-[[3-[3-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58003518
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10286662
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
N-[[(5S)-3-[3-fluoro-4-(4-hydroxy-4-prop-2-ynylpiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11749595
[1-[5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4-hydroxypiperidin-4-yl]methyl acetate
CID 68943816
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
3-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoic acid
CID 10370215
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
(5R)-5-(chloromethyl)-3-[3-fluoro-4-[(4-hydroxypiperidin-4-yl)methoxy]phenyl]-1,3-oxazolidin-2-one
CID 121356776

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid (CID 142755752) is 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid is CC(=O)NC[C@H]1CN(c2ccc(OCC3(O)CCCN(C(=O)O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid?
The InChIKey is NIPICTYPQAFXFY-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H26FN3O7/c1-13(25)22-10-15-11-24(19(28)31-15)14-3-4-17(16(21)9-14)30-12-20(29)5-2-7-23(8-6-20)18(26)27/h3-4,9,15,29H,2,5-8,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,20?/m0/s1.
What are the key properties of 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid?
4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid has a molecular weight of 439.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxyazepane-1-carboxylic acid is sourced from PubChem (CID 142755752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).