(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one

C21H22N4O3 — CID 28862773

IUPAC(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1ccncc1)C(=O)N2CC(=O)N1CCCCC1
InChIInChI=1S/C21H22N4O3/c22-16-4-5-17-18(13-16)28-19(12-15-6-8-23-9-7-15)21(27)25(17)14-20(26)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11,14,22H2/b19-12+
InChIKeyRXICVIZRDLJYMO-XDHOZWIPSA-N
MW378.43 g/mol
LogP2.44
Rot. Bonds3

About (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862773) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862773
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1ccncc1)C(=O)N2CC(=O)N1CCCCC1
InChIInChI=1S/C21H22N4O3/c22-16-4-5-17-18(13-16)28-19(12-15-6-8-23-9-7-15)21(27)25(17)14-20(26)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11,14,22H2/b19-12+
InChIKeyRXICVIZRDLJYMO-XDHOZWIPSA-N
XLogP2.44
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742
(2E)-7-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862727
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
(2E)-6-amino-4-(2-hydroxyethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862800
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863667
(2E)-6-amino-4-(2-morpholin-4-yl-2-oxoethyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862606
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863906
2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 28862526
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 4102185

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862773) is (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)O/C(=C/c1ccncc1)C(=O)N2CC(=O)N1CCCCC1.
What is the InChIKey of (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is RXICVIZRDLJYMO-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-16-4-5-17-18(13-16)28-19(12-15-6-8-23-9-7-15)21(27)25(17)14-20(26)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11,14,22H2/b19-12+.
What are the key properties of (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 378.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).