1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

C33H37Cl2N3O4 — CID 133080450

About 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (PubChem CID 133080450) has the molecular formula C33H37Cl2N3O4 and a molecular weight of 610.58 g/mol. Its IUPAC name is 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
• PubChem CID: 133080450
• Molecular Formula: C33H37Cl2N3O4
• Molecular Weight: 610.58 g/mol
• Exact Mass: 609.22
• IUPAC Name: 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2Cl)O3)Cc2ccccc21
• InChI: InChI=1S/C33H37Cl2N3O4/c1-33(19-24-9-6-10-27(34)31(24)35)20-26-18-23(12-13-29(26)42-33)32(40)37-17-16-36(2)14-7-15-38(30(39)22-41-3)28-11-5-4-8-25(28)21-37/h4-6,8-13,18H,7,14-17,19-22H2,1-3H3
• InChIKey: XDHFBKHXHPOGSR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (CID 133080450) is 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2Cl)O3)Cc2ccccc21.

What is the InChIKey of 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The InChIKey is XDHFBKHXHPOGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O4/c1-33(19-24-9-6-10-27(34)31(24)35)20-26-18-23(12-13-29(26)42-33)32(40)37-17-16-36(2)14-7-15-38(30(39)22-41-3)28-11-5-4-8-25(28)21-37/h4-6,8-13,18H,7,14-17,19-22H2,1-3H3.

What are the key properties of 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone has a molecular weight of 610.58 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 133080450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).