1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea

C21H22FN5O6 — CID 73355575

IUPAC1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22FN5O6/c22-18-11-16(5-6-19(18)25-7-9-32-10-8-25)26-13-17(33-21(26)29)12-23-20(28)24-14-1-3-15(4-2-14)27(30)31/h1-6,11,17H,7-10,12-13H2,(H2,23,24,28)/t17-/m0/s1
InChIKeyGPRHYESQEONDRT-KRWDZBQOSA-N
MW459.43 g/mol
LogP2.72
Rot. Bonds6

About 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea

1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea (PubChem CID 73355575) has the molecular formula C21H22FN5O6 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea
PubChem CID73355575
Molecular FormulaC21H22FN5O6
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22FN5O6/c22-18-11-16(5-6-19(18)25-7-9-32-10-8-25)26-13-17(33-21(26)29)12-23-20(28)24-14-1-3-15(4-2-14)27(30)31/h1-6,11,17H,7-10,12-13H2,(H2,23,24,28)/t17-/m0/s1
InChIKeyGPRHYESQEONDRT-KRWDZBQOSA-N
XLogP2.72
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.72
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 11756281
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
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]ethanethioamide
CID 12040041
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
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
N-[[(5S)-3-[3-fluoro-4-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57275013
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
2-(3,4-dihydroxyphenyl)-N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90271096
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate
CID 162208298

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea (CID 73355575) is 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea is O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea?
The InChIKey is GPRHYESQEONDRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O6/c22-18-11-16(5-6-19(18)25-7-9-32-10-8-25)26-13-17(33-21(26)29)12-23-20(28)24-14-1-3-15(4-2-14)27(30)31/h1-6,11,17H,7-10,12-13H2,(H2,23,24,28)/t17-/m0/s1.
What are the key properties of 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea?
1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea has a molecular weight of 459.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 73355575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).