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

C21H22N4O3 — CID 28862526

IUPAC2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
SMILESNc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2CC(=O)NC1CCCC1
InChIInChI=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+
InChIKeyYTLDQHIISFPTOW-XDHOZWIPSA-N
MW378.43 g/mol
LogP2.49
Rot. Bonds4

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 Name2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
PubChem CID28862526
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
SMILESNc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2CC(=O)NC1CCCC1
InChIInChI=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+
InChIKeyYTLDQHIISFPTOW-XDHOZWIPSA-N
XLogP2.49
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).