2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C27H27Cl2N5O3 — CID 142725856

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 142725856) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

• Compound Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
• PubChem CID: 142725856
• Molecular Formula: C27H27Cl2N5O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
• SMILES: CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccnnc2)cc1
• InChI: InChI=1S/C27H27Cl2N5O3/c1-32(26(35)16-34-23-12-21(28)22(29)13-25(23)37-17-27(34)36)24(15-33-10-2-3-11-33)19-6-4-18(5-7-19)20-8-9-30-31-14-20/h4-9,12-14,24H,2-3,10-11,15-17H2,1H3
• InChIKey: RVYRLIDOZJBTAL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 142725856) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccnnc2)cc1.

What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

The InChIKey is RVYRLIDOZJBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-32(26(35)16-34-23-12-21(28)22(29)13-25(23)37-17-27(34)36)24(15-33-10-2-3-11-33)19-6-4-18(5-7-19)20-8-9-30-31-14-20/h4-9,12-14,24H,2-3,10-11,15-17H2,1H3.

What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 540.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 142725856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).