[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium

C19H16N3O2+ — CID 163690268

IUPAC[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4ccccc4)c3)cc2N1
InChIInChI=1S/C19H15N3O2/c23-19-12-24-17-7-6-13(10-16(17)22-19)14-8-9-20-18(11-14)21-15-4-2-1-3-5-15/h1-11H,12H2,(H,20,21)(H,22,23)/p+1
InChIKeyJSJUDQKGGOLFCE-UHFFFAOYSA-O
MW318.36 g/mol
LogP2.61
Rot. Bonds3

About [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium

[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium (PubChem CID 163690268) has the molecular formula C19H16N3O2+ and a molecular weight of 318.36 g/mol. Its IUPAC name is [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium.

Molecular Properties

Compound Name[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium
PubChem CID163690268
Molecular FormulaC19H16N3O2+
Molecular Weight318.36 g/mol
Exact Mass318.12
IUPAC Name[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4ccccc4)c3)cc2N1
InChIInChI=1S/C19H15N3O2/c23-19-12-24-17-7-6-13(10-16(17)22-19)14-8-9-20-18(11-14)21-15-4-2-1-3-5-15/h1-11H,12H2,(H,20,21)(H,22,23)/p+1
InChIKeyJSJUDQKGGOLFCE-UHFFFAOYSA-O
XLogP2.61
TPSA67.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
CID 142893426
(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
CID 142893545
6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761
6-(1-benzofuran-5-yl)-4H-1,4-benzoxazin-3-one
CID 11514498
6-(2,5-diphenyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 56641613
3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide
CID 10430851
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472682

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium?
The IUPAC name of [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium (CID 163690268) is [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium.
What is the SMILES notation for [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium?
The canonical SMILES for [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium is O=C1COc2ccc(-c3ccnc([NH2+]c4ccccc4)c3)cc2N1.
What is the InChIKey of [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium?
The InChIKey is JSJUDQKGGOLFCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N3O2/c23-19-12-24-17-7-6-13(10-16(17)22-19)14-8-9-20-18(11-14)21-15-4-2-1-3-5-15/h1-11H,12H2,(H,20,21)(H,22,23)/p+1.
What are the key properties of [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium?
[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium has a molecular weight of 318.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium is sourced from PubChem (CID 163690268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).