2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide

C24H19FN4O6 — CID 3669218

IUPAC2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1F
InChIInChI=1S/C24H19FN4O6/c25-17-3-1-2-4-18(17)27-20(30)12-35-19-8-7-16(29(33)34)10-15(19)11-26-28-23(31)21-13-5-6-14(9-13)22(21)24(28)32/h1-8,10-11,13-14,21-22H,9,12H2,(H,27,30)
InChIKeyUYVXGUOSTYVTNU-UHFFFAOYSA-N
MW478.44 g/mol
LogP2.89
Rot. Bonds7

About 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide

2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 3669218) has the molecular formula C24H19FN4O6 and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID3669218
Molecular FormulaC24H19FN4O6
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1F
InChIInChI=1S/C24H19FN4O6/c25-17-3-1-2-4-18(17)27-20(30)12-35-19-8-7-16(29(33)34)10-15(19)11-26-28-23(31)21-13-5-6-14(9-13)22(21)24(28)32/h1-8,10-11,13-14,21-22H,9,12H2,(H,27,30)
InChIKeyUYVXGUOSTYVTNU-UHFFFAOYSA-N
XLogP2.89
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126405728
(1R,2R,6S,7R)-4-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414269
methyl 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-4-nitrophenoxy]acetate
CID 126412925
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126408429
4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3940205
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126410435
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126412095
ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 4665999
(1R,2R,6R,7R)-4-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124833243
N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide
CID 126408209
N-(4-chlorophenyl)-2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-nitrophenoxy]acetamide
CID 3375588
N-(4-chlorophenyl)-2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126411557

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 3669218) is 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1F.
What is the InChIKey of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is UYVXGUOSTYVTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O6/c25-17-3-1-2-4-18(17)27-20(30)12-35-19-8-7-16(29(33)34)10-15(19)11-26-28-23(31)21-13-5-6-14(9-13)22(21)24(28)32/h1-8,10-11,13-14,21-22H,9,12H2,(H,27,30).
What are the key properties of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 478.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3669218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).