(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one

C16H19FN4O2 — CID 91016605

IUPAC(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CC)OC3=O)cc2F)CC1
InChIInChI=1S/C16H19FN4O2/c1-3-13-11-21(16(22)23-13)12-4-5-15(14(17)10-12)19-6-8-20(18-2)9-7-19/h4-5,10,13H,3,6-9,11H2,1H3/t13-/m0/s1
InChIKeyMISQKUHOLNNFMQ-ZDUSSCGKSA-N
MW318.35 g/mol
LogP2.52
Rot. Bonds3

About (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 91016605) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID91016605
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CC)OC3=O)cc2F)CC1
InChIInChI=1S/C16H19FN4O2/c1-3-13-11-21(16(22)23-13)12-4-5-15(14(17)10-12)19-6-8-20(18-2)9-7-19/h4-5,10,13H,3,6-9,11H2,1H3/t13-/m0/s1
InChIKeyMISQKUHOLNNFMQ-ZDUSSCGKSA-N
XLogP2.52
TPSA40.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 159506211
(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59754158
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]morpholin-3-one
CID 118177592
ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 143914751
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 162135714
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 10617839

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 91016605) is (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one is [C-]#[N+]N1CCN(c2ccc(N3C[C@H](CC)OC3=O)cc2F)CC1.
What is the InChIKey of (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MISQKUHOLNNFMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-3-13-11-21(16(22)23-13)12-4-5-15(14(17)10-12)19-6-8-20(18-2)9-7-19/h4-5,10,13H,3,6-9,11H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 318.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 91016605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).