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

C20H21ClN4O2 — CID 3237683

IUPAC2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21
InChIInChI=1S/C20H21ClN4O2/c1-2-13-6-3-4-7-15(13)23-18(26)12-25-17-10-14(21)11-22-19(17)24-9-5-8-16(24)20(25)27/h3-4,6-7,10-11,16H,2,5,8-9,12H2,1H3,(H,23,26)
InChIKeyQUECLWJASNJNRZ-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.25
Rot. Bonds4

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-ethylphenyl)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-ethylphenyl)acetamide (PubChem CID 3237683) 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-ethylphenyl)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-ethylphenyl)acetamide
PubChem CID3237683
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-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21
InChIInChI=1S/C20H21ClN4O2/c1-2-13-6-3-4-7-15(13)23-18(26)12-25-17-10-14(21)11-22-19(17)24-9-5-8-16(24)20(25)27/h3-4,6-7,10-11,16H,2,5,8-9,12H2,1H3,(H,23,26)
InChIKeyQUECLWJASNJNRZ-UHFFFAOYSA-N
XLogP3.25
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.25
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-ethylphenyl)acetamide with MolForge

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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-ethylphenyl)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-ethylphenyl)acetamide (CID 3237683) 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-ethylphenyl)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-ethylphenyl)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-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21.
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-ethylphenyl)acetamide?
The InChIKey is QUECLWJASNJNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-2-13-6-3-4-7-15(13)23-18(26)12-25-17-10-14(21)11-22-19(17)24-9-5-8-16(24)20(25)27/h3-4,6-7,10-11,16H,2,5,8-9,12H2,1H3,(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-ethylphenyl)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-ethylphenyl)acetamide has a molecular weight of 384.87 g/mol, XLogP of 3.25, 4 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-ethylphenyl)acetamide is sourced from PubChem (CID 3237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).