4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

C72H58N9O6S+5 — CID 159535625

IUPAC4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESCc1cccc2c1OC[n+]1cccnc1-2.Cc1cccc2c1OC[n+]1cncnc1-2.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1
InChIInChI=1S/C17H13N2O.C16H12NO2.C16H12NOS.C12H11N2O.C11H10N3O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-9-4-2-5-10-11(9)15-8-14-7-3-6-13-12(10)14;1-8-3-2-4-9-10(8)15-7-14-6-12-5-13-11(9)14/h1-11H,12H2;2*1-10H,11H2;2-7H,8H2,1H3;2-6H,7H2,1H3/q5*+1
InChIKeySBQNEIKPLGJTGJ-UHFFFAOYSA-N
MW1177.38 g/mol
LogP12.81
Rot. Bonds3

About 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 159535625) has the molecular formula C72H58N9O6S+5 and a molecular weight of 1177.38 g/mol. Its IUPAC name is 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
PubChem CID159535625
Molecular FormulaC72H58N9O6S+5
Molecular Weight1177.38 g/mol
Exact Mass1176.42
IUPAC Name4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESCc1cccc2c1OC[n+]1cccnc1-2.Cc1cccc2c1OC[n+]1cncnc1-2.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1
InChIInChI=1S/C17H13N2O.C16H12NO2.C16H12NOS.C12H11N2O.C11H10N3O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-9-4-2-5-10-11(9)15-8-14-7-3-6-13-12(10)14;1-8-3-2-4-9-10(8)15-7-14-6-12-5-13-11(9)14/h1-11H,12H2;2*1-10H,11H2;2-7H,8H2,1H3;2-6H,7H2,1H3/q5*+1
InChIKeySBQNEIKPLGJTGJ-UHFFFAOYSA-N
XLogP12.81
TPSA130.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.38
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium with MolForge

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Related Compounds

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CID 157645742
7-Benzyl-5-(furan-2-yl)-8-phenyl-4-pyridin-2-yl-3-pyrimidin-2-yl-1-quinolin-2-yl-6-thiophen-2-ylisoquinoline
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5-(1-Benzofuran-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-6-thiophen-2-ylquinazoline
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2-[4-(Furan-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-3-thiophen-2-yl-2-pyridinyl]pyrimidine
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4-(4-Dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 157072887
2,4-Diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylfuran-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-yl-3-pyridinyl)-1,3,5-triazine;2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,3,5-triazine
CID 157118678
2-(1-Dibenzothiophen-1-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine;2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 157192969
4-Dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
CID 157253251
4-(1-Dibenzothiophen-3-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 157288108
4-(1-Dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine;2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine;2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
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2-(1-Dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 157425671
2-(1-Dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 157431358

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (CID 159535625) is 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is Cc1cccc2c1OC[n+]1cccnc1-2.Cc1cccc2c1OC[n+]1cncnc1-2.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1.
What is the InChIKey of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The InChIKey is SBQNEIKPLGJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O.C16H12NO2.C16H12NOS.C12H11N2O.C11H10N3O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-9-4-2-5-10-11(9)15-8-14-7-3-6-13-12(10)14;1-8-3-2-4-9-10(8)15-7-14-6-12-5-13-11(9)14/h1-11H,12H2;2*1-10H,11H2;2-7H,8H2,1H3;2-6H,7H2,1H3/q5*+1.
What are the key properties of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 1177.38 g/mol, XLogP of 12.81, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 159535625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).