2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide

C20H21ClN4O2 — CID 20886115

IUPAC2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)c1C
InChIInChI=1S/C20H21ClN4O2/c1-12-5-3-6-15(13(12)2)23-18(26)11-25-17-9-14(21)10-22-19(17)24-8-4-7-16(24)20(25)27/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,23,26)
InChIKeyKEJXTFYUMWAUIG-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.31
Rot. Bonds3

About 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide

2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide (PubChem CID 20886115) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide
PubChem CID20886115
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)c1C
InChIInChI=1S/C20H21ClN4O2/c1-12-5-3-6-15(13(12)2)23-18(26)11-25-17-9-14(21)10-22-19(17)24-8-4-7-16(24)20(25)27/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,23,26)
InChIKeyKEJXTFYUMWAUIG-UHFFFAOYSA-N
XLogP3.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[(6R)-11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92668129
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7442520
2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 4259932
N-(4-chloro-2-methylphenyl)-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534157
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dimethylphenyl)acetamide
CID 113201524
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 71692293
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7442474
N-(2,3-dimethylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882601
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600
N-(2,3-dimethylphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62546867
N-[(1R,2S)-2-methylcyclohexyl]-2-[(6R)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
CID 92583873

Frequently Asked Questions

What is the IUPAC name of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide (CID 20886115) is 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)c1C.
What is the InChIKey of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is KEJXTFYUMWAUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12-5-3-6-15(13(12)2)23-18(26)11-25-17-9-14(21)10-22-19(17)24-8-4-7-16(24)20(25)27/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,23,26).
What are the key properties of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide?
2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 384.87 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 20886115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).