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

C20H22N4O3 — CID 28862718

IUPAC(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1ccncc1)C(=O)N2CCN1CCOCC1
InChIInChI=1S/C20H22N4O3/c21-16-1-2-17-18(14-16)27-19(13-15-3-5-22-6-4-15)20(25)24(17)8-7-23-9-11-26-12-10-23/h1-6,13-14H,7-12,21H2/b19-13+
InChIKeyBISUSDGBGSRZKY-CPNJWEJPSA-N
MW366.42 g/mol
LogP1.76
Rot. Bonds4

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

(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862718) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862718
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1ccncc1)C(=O)N2CCN1CCOCC1
InChIInChI=1S/C20H22N4O3/c21-16-1-2-17-18(14-16)27-19(13-15-3-5-22-6-4-15)20(25)24(17)8-7-23-9-11-26-12-10-23/h1-6,13-14H,7-12,21H2/b19-13+
InChIKeyBISUSDGBGSRZKY-CPNJWEJPSA-N
XLogP1.76
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-7-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862727
(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742
(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862773
(2E)-6-amino-4-(2-hydroxyethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862800
(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862793
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
(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
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862718) is (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)O/C(=C/c1ccncc1)C(=O)N2CCN1CCOCC1.
What is the InChIKey of (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is BISUSDGBGSRZKY-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-16-1-2-17-18(14-16)27-19(13-15-3-5-22-6-4-15)20(25)24(17)8-7-23-9-11-26-12-10-23/h1-6,13-14H,7-12,21H2/b19-13+.
What are the key properties of (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 366.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).