2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

C27H26ClN3O3 — CID 3541670

About 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 3541670) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 3541670
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(CC(=O)NCc1ccccn1)C(=O)C(=Cc1ccc(Cl)cc1)O2
• InChI: InChI=1S/C27H26ClN3O3/c1-27(2,3)19-9-12-23-22(15-19)31(17-25(32)30-16-21-6-4-5-13-29-21)26(33)24(34-23)14-18-7-10-20(28)11-8-18/h4-15H,16-17H2,1-3H3,(H,30,32)
• InChIKey: CFONXWIWEZOUOD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 3541670) is 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)NCc1ccccn1)C(=O)C(=Cc1ccc(Cl)cc1)O2.

What is the InChIKey of 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is CFONXWIWEZOUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-27(2,3)19-9-12-23-22(15-19)31(17-25(32)30-16-21-6-4-5-13-29-21)26(33)24(34-23)14-18-7-10-20(28)11-8-18/h4-15H,16-17H2,1-3H3,(H,30,32).

What are the key properties of 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?

2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 475.98 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 3541670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).