(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one

C21H16ClN3O2 — CID 28862516

IUPAC(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2Cc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O2/c22-15-5-3-4-14(10-15)13-25-18-8-7-16(23)11-19(18)27-20(21(25)26)12-17-6-1-2-9-24-17/h1-12H,13,23H2/b20-12+
InChIKeyOHDLTQMFSKAUQQ-UDWIEESQSA-N
MW377.83 g/mol
LogP4.28
Rot. Bonds3

About (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862516) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862516
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2Cc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O2/c22-15-5-3-4-14(10-15)13-25-18-8-7-16(23)11-19(18)27-20(21(25)26)12-17-6-1-2-9-24-17/h1-12H,13,23H2/b20-12+
InChIKeyOHDLTQMFSKAUQQ-UDWIEESQSA-N
XLogP4.28
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862291
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862573
2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 28862526
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862559
(2E)-6-amino-4-(2-morpholin-4-yl-2-oxoethyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862606
2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862598
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
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-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862516) is (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)O/C(=C/c1ccccn1)C(=O)N2Cc1cccc(Cl)c1.
What is the InChIKey of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is OHDLTQMFSKAUQQ-UDWIEESQSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-15-5-3-4-14(10-15)13-25-18-8-7-16(23)11-19(18)27-20(21(25)26)12-17-6-1-2-9-24-17/h1-12H,13,23H2/b20-12+.
What are the key properties of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 377.83 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).