N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide

C22H26FN3O7 — CID 55799936

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C22H26FN3O7/c1-12-10-25(11-13(2)33-12)17-7-6-14(8-16(17)23)24-22(27)15-9-18(30-3)20(31-4)21(32-5)19(15)26(28)29/h6-9,12-13H,10-11H2,1-5H3,(H,24,27)
InChIKeyKHOGJLWFDVQAER-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.63
Rot. Bonds7

About N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55799936) has the molecular formula C22H26FN3O7 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55799936
Molecular FormulaC22H26FN3O7
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C22H26FN3O7/c1-12-10-25(11-13(2)33-12)17-7-6-14(8-16(17)23)24-22(27)15-9-18(30-3)20(31-4)21(32-5)19(15)26(28)29/h6-9,12-13H,10-11H2,1-5H3,(H,24,27)
InChIKeyKHOGJLWFDVQAER-UHFFFAOYSA-N
XLogP3.63
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-methoxy-3-nitrobenzamide
CID 71940669
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55892651
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
CID 94084965
3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide
CID 56556324
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
2-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186262
2-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186261
3-amino-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyrazine-2-carboxamide
CID 94184034
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
CID 95383368

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55799936) is N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is KHOGJLWFDVQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O7/c1-12-10-25(11-13(2)33-12)17-7-6-14(8-16(17)23)24-22(27)15-9-18(30-3)20(31-4)21(32-5)19(15)26(28)29/h6-9,12-13H,10-11H2,1-5H3,(H,24,27).
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 463.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55799936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).