3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one

C20H28FN5O4 — CID 143999520

IUPAC3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
SMILESC=C(NCC1CN(c2ccc(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1)OC
InChIInChI=1S/C20H28FN5O4/c1-14(29-3)23-11-16-13-26(20(28)30-16)15-4-5-18(17(21)10-15)24-6-8-25(9-7-24)19(27)12-22-2/h4-5,10,16,22-23H,1,6-9,11-13H2,2-3H3
InChIKeyWWAOYRCBBCRJGF-UHFFFAOYSA-N
MW421.47 g/mol
LogP0.73
Rot. Bonds8

About 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one

3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 143999520) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID143999520
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
SMILESC=C(NCC1CN(c2ccc(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1)OC
InChIInChI=1S/C20H28FN5O4/c1-14(29-3)23-11-16-13-26(20(28)30-16)15-4-5-18(17(21)10-15)24-6-8-25(9-7-24)19(27)12-22-2/h4-5,10,16,22-23H,1,6-9,11-13H2,2-3H3
InChIKeyWWAOYRCBBCRJGF-UHFFFAOYSA-N
XLogP0.73
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
N-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 18619374
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide
CID 126540183

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one (CID 143999520) is 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one is C=C(NCC1CN(c2ccc(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1)OC.
What is the InChIKey of 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is WWAOYRCBBCRJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O4/c1-14(29-3)23-11-16-13-26(20(28)30-16)15-4-5-18(17(21)10-15)24-6-8-25(9-7-24)19(27)12-22-2/h4-5,10,16,22-23H,1,6-9,11-13H2,2-3H3.
What are the key properties of 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one?
3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 421.47 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143999520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).