N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C21H21N3O3 — CID 18577978

IUPACN'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIInChI=1S/C21H21N3O3/c1-12-3-4-13(2)17(9-12)23-21(27)20(26)22-16-10-14-5-6-18(25)24-8-7-15(11-16)19(14)24/h3-4,9-11H,5-8H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyITTYTEVIWAJQLV-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.72
Rot. Bonds2

About N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 18577978) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID18577978
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIInChI=1S/C21H21N3O3/c1-12-3-4-13(2)17(9-12)23-21(27)20(26)22-16-10-14-5-6-18(25)24-8-7-15(11-16)19(14)24/h3-4,9-11H,5-8H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyITTYTEVIWAJQLV-UHFFFAOYSA-N
XLogP2.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577979
N-(2,5-dimethylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384049
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-(4-methylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384044
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N'-(2,5-dimethylphenyl)-N-(4-methylphenyl)oxamide
CID 44995959
N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121112083
6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
4-bromo-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7526321
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-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentanamide
CID 7526325
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of 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) is N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is Cc1ccc(C)c(NC(=O)C(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is ITTYTEVIWAJQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-3-4-13(2)17(9-12)23-21(27)20(26)22-16-10-14-5-6-18(25)24-8-7-15(11-16)19(14)24/h3-4,9-11H,5-8H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 363.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 18577978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).