3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide

C22H27FN5O2+ — CID 91130376

IUPAC3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide
SMILESCc1nc2n([n+](=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIInChI=1S/C22H27FN5O2/c1-15-19(28(29)27-10-3-2-4-21(27)24-15)9-13-26-11-7-16(8-12-26)22-18-6-5-17(23)14-20(18)30-25-22/h5-6,14,16H,2-4,7-13H2,1H3/q+1
InChIKeyHBOVQDUYLNAZRZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.14
Rot. Bonds4

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide (PubChem CID 91130376) has the molecular formula C22H27FN5O2+ and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide
PubChem CID91130376
Molecular FormulaC22H27FN5O2+
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide
SMILESCc1nc2n([n+](=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIInChI=1S/C22H27FN5O2/c1-15-19(28(29)27-10-3-2-4-21(27)24-15)9-13-26-11-7-16(8-12-26)22-18-6-5-17(23)14-20(18)30-25-22/h5-6,14,16H,2-4,7-13H2,1H3/q+1
InChIKeyHBOVQDUYLNAZRZ-UHFFFAOYSA-N
XLogP3.14
TPSA70.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide with MolForge

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Related Compounds

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10461237
3-cyclopentylpropanoic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 70675272
2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 58356968
3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 71316830
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis(3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one)
CID 66574554
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 118501854
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;yttrium
CID 58356964
3-[1-[2-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 67698031
6-fluoro-3-[1-[3-[4-(2-piperidin-1-ylethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164615296
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide?
The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide (CID 91130376) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide?
The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide is Cc1nc2n([n+](=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide?
The InChIKey is HBOVQDUYLNAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN5O2/c1-15-19(28(29)27-10-3-2-4-21(27)24-15)9-13-26-11-7-16(8-12-26)22-18-6-5-17(23)14-20(18)30-25-22/h5-6,14,16H,2-4,7-13H2,1H3/q+1.
What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide?
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide has a molecular weight of 412.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide is sourced from PubChem (CID 91130376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).