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

C21H21N3O4 — CID 18577979

IUPACN'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C21H21N3O4/c1-12-3-5-17(28-2)16(9-12)23-21(27)20(26)22-15-10-13-4-6-18(25)24-8-7-14(11-15)19(13)24/h3,5,9-11H,4,6-8H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyISIFDUALGIGZOD-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.42
Rot. Bonds3

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

N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 18577979) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID18577979
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C21H21N3O4/c1-12-3-5-17(28-2)16(9-12)23-21(27)20(26)22-15-10-13-4-6-18(25)24-8-7-14(11-15)19(13)24/h3,5,9-11H,4,6-8H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyISIFDUALGIGZOD-UHFFFAOYSA-N
XLogP2.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 16823158
N'-(2-methoxy-5-methylphenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679617
N-(2,5-dimethylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384049
N-(3,5-dichlorophenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 108515607
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-(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-(diethylamino)ethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577956
6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
N-(4-carbamoylphenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 45001353
N'-(2-methoxy-5-methylphenyl)-N-(2,3,4-trifluorophenyl)oxamide
CID 108515639
N-(4-amino-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 155119428
N'-(5-chloro-2-methoxyphenyl)-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 44901794

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 18577979) is N'-(2-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is COc1ccc(C)cc1NC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is ISIFDUALGIGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-3-5-17(28-2)16(9-12)23-21(27)20(26)22-15-10-13-4-6-18(25)24-8-7-14(11-15)19(13)24/h3,5,9-11H,4,6-8H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 379.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxy-5-methylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 18577979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).