2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C28H26Cl4N4O3 — CID 142725776

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 142725776) has the molecular formula C28H26Cl4N4O3 and a molecular weight of 608.35 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
• PubChem CID: 142725776
• Molecular Formula: C28H26Cl4N4O3
• Molecular Weight: 608.35 g/mol
• Exact Mass: 606.08
• IUPAC Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
• SMILES: CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2cc(Cl)nc(Cl)c2)cc1
• InChI: InChI=1S/C28H26Cl4N4O3/c1-34(27(37)15-36-22-12-20(29)21(30)13-24(22)39-16-28(36)38)23(14-35-8-2-3-9-35)18-6-4-17(5-7-18)19-10-25(31)33-26(32)11-19/h4-7,10-13,23H,2-3,8-9,14-16H2,1H3
• InChIKey: HDVAHARRQLTGBG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.35
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?

The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 142725776) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?

The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2cc(Cl)nc(Cl)c2)cc1.

What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?

The InChIKey is HDVAHARRQLTGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl4N4O3/c1-34(27(37)15-36-22-12-20(29)21(30)13-24(22)39-16-28(36)38)23(14-35-8-2-3-9-35)18-6-4-17(5-7-18)19-10-25(31)33-26(32)11-19/h4-7,10-13,23H,2-3,8-9,14-16H2,1H3.

What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 608.35 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,6-dichloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 142725776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).