N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide

C17H18FN3O5 — CID 94084965

IUPACN-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2F)C[C@@H](C)O1
InChIInChI=1S/C17H18FN3O5/c1-10-8-20(9-11(2)25-10)14-4-3-12(7-13(14)18)19-17(22)15-5-6-16(26-15)21(23)24/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)/t10-,11-/m1/s1
InChIKeyAXCIWAVCVTXATQ-GHMZBOCLSA-N
MW363.35 g/mol
LogP3.19
Rot. Bonds4

About N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide

N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide (PubChem CID 94084965) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
PubChem CID94084965
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC NameN-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2F)C[C@@H](C)O1
InChIInChI=1S/C17H18FN3O5/c1-10-8-20(9-11(2)25-10)14-4-3-12(7-13(14)18)19-17(22)15-5-6-16(26-15)21(23)24/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)/t10-,11-/m1/s1
InChIKeyAXCIWAVCVTXATQ-GHMZBOCLSA-N
XLogP3.19
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.19
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 60533512
N-(3,4-difluorophenyl)-5-nitrofuran-2-carboxamide
CID 5153997
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-methoxy-3-nitrobenzamide
CID 71940669
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55799936
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
3-amino-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyrazine-2-carboxamide
CID 94184034
N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
CID 71616800
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]furan-2-carboxamide
CID 55877945
2-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186262

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide (CID 94084965) is N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2F)C[C@@H](C)O1.
What is the InChIKey of N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is AXCIWAVCVTXATQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-10-8-20(9-11(2)25-10)14-4-3-12(7-13(14)18)19-17(22)15-5-6-16(26-15)21(23)24/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)/t10-,11-/m1/s1.
What are the key properties of N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 363.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 94084965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).