1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

C22H25FN4O4 — CID 95329562

IUPAC1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)Nc3cccc(N4CCOC4=O)c3)cc2F)C[C@H](C)O1
InChIInChI=1S/C22H25FN4O4/c1-14-12-26(13-15(2)31-14)20-7-6-17(11-19(20)23)25-21(28)24-16-4-3-5-18(10-16)27-8-9-30-22(27)29/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H2,24,25,28)/t14-,15+
InChIKeyNAHVRWDVIPNUSS-GASCZTMLSA-N
MW428.46 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea (PubChem CID 95329562) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
PubChem CID95329562
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)Nc3cccc(N4CCOC4=O)c3)cc2F)C[C@H](C)O1
InChIInChI=1S/C22H25FN4O4/c1-14-12-26(13-15(2)31-14)20-7-6-17(11-19(20)23)25-21(28)24-16-4-3-5-18(10-16)27-8-9-30-22(27)29/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H2,24,25,28)/t14-,15+
InChIKeyNAHVRWDVIPNUSS-GASCZTMLSA-N
XLogP4.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
CID 55747141
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 47050945
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52531359
3-amino-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyrazine-2-carboxamide
CID 94184034
(2S,3R)-2,3-dimethyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide
CID 97022621
(2R,3S)-2,3-dimethyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide
CID 97022624
3-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 142270175

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
The IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea (CID 95329562) is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea is C[C@@H]1CN(c2ccc(NC(=O)Nc3cccc(N4CCOC4=O)c3)cc2F)C[C@H](C)O1.
What is the InChIKey of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
The InChIKey is NAHVRWDVIPNUSS-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14-12-26(13-15(2)31-14)20-7-6-17(11-19(20)23)25-21(28)24-16-4-3-5-18(10-16)27-8-9-30-22(27)29/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H2,24,25,28)/t14-,15+.
What are the key properties of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea has a molecular weight of 428.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea is sourced from PubChem (CID 95329562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).