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

C31H32Cl2N4O4 — CID 68901871

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

N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (PubChem CID 68901871) has the molecular formula C31H32Cl2N4O4 and a molecular weight of 595.53 g/mol. Its IUPAC name is N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
• PubChem CID: 68901871
• Molecular Formula: C31H32Cl2N4O4
• Molecular Weight: 595.53 g/mol
• Exact Mass: 594.18
• IUPAC Name: N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
• SMILES: CC(=O)Nc1ccc(-c2cccc(C(CN(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)N3CCCC3)c2)cc1
• InChI: InChI=1S/C31H32Cl2N4O4/c1-20(38)34-24-10-8-21(9-11-24)22-6-5-7-23(14-22)28(36-12-3-4-13-36)17-35(2)30(39)18-37-27-15-25(32)26(33)16-29(27)41-19-31(37)40/h5-11,14-16,28H,3-4,12-13,17-19H2,1-2H3,(H,34,38)
• InChIKey: QWYYGOIILIJQHX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (CID 68901871) is N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

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

The canonical SMILES for N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is CC(=O)Nc1ccc(-c2cccc(C(CN(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)N3CCCC3)c2)cc1.

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

The InChIKey is QWYYGOIILIJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O4/c1-20(38)34-24-10-8-21(9-11-24)22-6-5-7-23(14-22)28(36-12-3-4-13-36)17-35(2)30(39)18-37-27-15-25(32)26(33)16-29(27)41-19-31(37)40/h5-11,14-16,28H,3-4,12-13,17-19H2,1-2H3,(H,34,38).

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

N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide has a molecular weight of 595.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 68901871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).