2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]acetamide

C20H21ClN4O3 — CID 4054648

IUPAC2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN4O3/c1-28-15-6-4-13(5-7-15)10-22-18(26)12-25-17-9-14(21)11-23-19(17)24-8-2-3-16(24)20(25)27/h4-7,9,11,16H,2-3,8,10,12H2,1H3,(H,22,26)
InChIKeyNACIVPUQFGYQCN-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.38
Rot. Bonds5

About 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]acetamide

2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 4054648) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]acetamide
PubChem CID4054648
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN4O3/c1-28-15-6-4-13(5-7-15)10-22-18(26)12-25-17-9-14(21)11-23-19(17)24-8-2-3-16(24)20(25)27/h4-7,9,11,16H,2-3,8,10,12H2,1H3,(H,22,26)
InChIKeyNACIVPUQFGYQCN-UHFFFAOYSA-N
XLogP2.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]acetamide (CID 4054648) is 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)cc1.
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-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is NACIVPUQFGYQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-28-15-6-4-13(5-7-15)10-22-18(26)12-25-17-9-14(21)11-23-19(17)24-8-2-3-16(24)20(25)27/h4-7,9,11,16H,2-3,8,10,12H2,1H3,(H,22,26).
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-[(4-methoxyphenyl)methyl]acetamide?
2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 400.87 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4054648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).