N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

C22H22N4O4 — CID 16823321

IUPACN-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIInChI=1S/C22H22N4O4/c1-13(27)23-16-5-7-17(8-6-16)24-21(29)22(30)25-18-11-14-3-2-10-26-19(28)9-4-15(12-18)20(14)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,27)(H,24,29)(H,25,30)
InChIKeyCSVDSTGWKYUAEK-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.45
Rot. Bonds3

About N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (PubChem CID 16823321) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
PubChem CID16823321
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIInChI=1S/C22H22N4O4/c1-13(27)23-16-5-7-17(8-6-16)24-21(29)22(30)25-18-11-14-3-2-10-26-19(28)9-4-15(12-18)20(14)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,27)(H,24,29)(H,25,30)
InChIKeyCSVDSTGWKYUAEK-UHFFFAOYSA-N
XLogP2.45
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
N-(3-chlorophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823302
N-(3-methoxyphenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823305
N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029
N-[(3-methoxyphenyl)methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823292
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 90582070
N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577978
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
N-(2,3-dimethylphenyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577975
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 100730454

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
The IUPAC name of N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (CID 16823321) is N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
The canonical SMILES for N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is CC(=O)Nc1ccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
The InChIKey is CSVDSTGWKYUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13(27)23-16-5-7-17(8-6-16)24-21(29)22(30)25-18-11-14-3-2-10-26-19(28)9-4-15(12-18)20(14)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,27)(H,24,29)(H,25,30).
What are the key properties of N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide has a molecular weight of 406.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is sourced from PubChem (CID 16823321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).