3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine

C18H23FN6O3 — CID 20691454

IUPAC3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\CC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)NC#N
InChIInChI=1S/C18H23FN6O3/c1-23(2)17(22-12-20)21-10-14-11-25(18(26)28-14)13-3-4-16(15(19)9-13)24-5-7-27-8-6-24/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,21,22)
InChIKeyQNBBYUBSLUYFSD-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.98
Rot. Bonds4

About 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine

3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine (PubChem CID 20691454) has the molecular formula C18H23FN6O3 and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine
PubChem CID20691454
Molecular FormulaC18H23FN6O3
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC Name3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\CC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)NC#N
InChIInChI=1S/C18H23FN6O3/c1-23(2)17(22-12-20)21-10-14-11-25(18(26)28-14)13-3-4-16(15(19)9-13)24-5-7-27-8-6-24/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,21,22)
InChIKeyQNBBYUBSLUYFSD-UHFFFAOYSA-N
XLogP0.98
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate
CID 161348705
(5S)-5-[[(4-chlorophenyl)methylideneamino]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 24759013
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 90213724
(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-[[(4-methylphenyl)methylamino]methyl]-1,3-oxazolidin-2-one
CID 71623676
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 10617839
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine (CID 20691454) is 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine is CN(C)/C(=N\CC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)NC#N.
What is the InChIKey of 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine?
The InChIKey is QNBBYUBSLUYFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O3/c1-23(2)17(22-12-20)21-10-14-11-25(18(26)28-14)13-3-4-16(15(19)9-13)24-5-7-27-8-6-24/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine?
3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine has a molecular weight of 390.42 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 20691454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).