2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

C21H22N4O3 — CID 28862526

About 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide (PubChem CID 28862526) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
• PubChem CID: 28862526
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
• SMILES: Nc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2CC(=O)NC1CCCC1
• InChI: InChI=1S/C21H22N4O3/c22-14-8-9-17-18(11-14)28-19(12-16-7-3-4-10-23-16)21(27)25(17)13-20(26)24-15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13,22H2,(H,24,26)/b19-12+
• InChIKey: YTLDQHIISFPTOW-XDHOZWIPSA-N
• XLogP: 2.49
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?

The IUPAC name of 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide (CID 28862526) is 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide.

What is the SMILES notation for 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?

The canonical SMILES for 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide is Nc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2CC(=O)NC1CCCC1.

What is the InChIKey of 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?

The InChIKey is YTLDQHIISFPTOW-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-14-8-9-17-18(11-14)28-19(12-16-7-3-4-10-23-16)21(27)25(17)13-20(26)24-15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13,22H2,(H,24,26)/b19-12+.

What are the key properties of 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?

2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide has a molecular weight of 378.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 28862526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).