(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium

C25H20ClN4O2+ — CID 142893450

IUPAC(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4cccc(Cl)c4)c3)cc2N1Cc1cccnc1
InChIInChI=1S/C25H19ClN4O2/c26-20-4-1-5-21(13-20)29-24-12-19(8-10-28-24)18-6-7-23-22(11-18)30(25(31)16-32-23)15-17-3-2-9-27-14-17/h1-14H,15-16H2,(H,28,29)/p+1
InChIKeyPAULCJLWDMURPH-UHFFFAOYSA-O
MW443.91 g/mol
LogP4.25
Rot. Bonds5

About (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium

(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium (PubChem CID 142893450) has the molecular formula C25H20ClN4O2+ and a molecular weight of 443.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium
PubChem CID142893450
Molecular FormulaC25H20ClN4O2+
Molecular Weight443.91 g/mol
Exact Mass443.13
IUPAC Name(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4cccc(Cl)c4)c3)cc2N1Cc1cccnc1
InChIInChI=1S/C25H19ClN4O2/c26-20-4-1-5-21(13-20)29-24-12-19(8-10-28-24)18-6-7-23-22(11-18)30(25(31)16-32-23)15-17-3-2-9-27-14-17/h1-14H,15-16H2,(H,28,29)/p+1
InChIKeyPAULCJLWDMURPH-UHFFFAOYSA-O
XLogP4.25
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium with MolForge

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Related Compounds

(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium
CID 163561815
4-[(3-chlorophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645562
4-[(3-chlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 11837222
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4218925
6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 43153006
6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one
CID 158684684
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 31121156
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 142893523
6-(2-anilino-4-pyridinyl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)-4-pyridinyl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)-4-pyridinyl]-1,4-benzoxazin-3-one
CID 159246343
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 53012453

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium?
The IUPAC name of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium (CID 142893450) is (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium.
What is the SMILES notation for (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium?
The canonical SMILES for (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium is O=C1COc2ccc(-c3ccnc([NH2+]c4cccc(Cl)c4)c3)cc2N1Cc1cccnc1.
What is the InChIKey of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium?
The InChIKey is PAULCJLWDMURPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19ClN4O2/c26-20-4-1-5-21(13-20)29-24-12-19(8-10-28-24)18-6-7-23-22(11-18)30(25(31)16-32-23)15-17-3-2-9-27-14-17/h1-14H,15-16H2,(H,28,29)/p+1.
What are the key properties of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium?
(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium has a molecular weight of 443.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium is sourced from PubChem (CID 142893450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).