1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone

C24H27FN2O5 — CID 171381584

IUPAC1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone
SMILES[2H]C([2H])([2H])Oc1cc(C(C)=O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/i2D3
InChIKeyILSADFMLVIKNNS-BMSJAHLVSA-N
MW445.51 g/mol
LogP4.84
Rot. Bonds9

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone (PubChem CID 171381584) has the molecular formula C24H27FN2O5 and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone
PubChem CID171381584
Molecular FormulaC24H27FN2O5
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone
SMILES[2H]C([2H])([2H])Oc1cc(C(C)=O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/i2D3
InChIKeyILSADFMLVIKNNS-BMSJAHLVSA-N
XLogP4.84
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol
CID 131668148
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuterio(113C)methoxy)benzoic acid
CID 163322098
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxybenzoic acid
CID 69086261
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)
CID 131718779
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide
CID 23373005
acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 159757597
(E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)
CID 131718778
1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone (CID 171381584) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone is [2H]C([2H])([2H])Oc1cc(C(C)=O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone?
The InChIKey is ILSADFMLVIKNNS-BMSJAHLVSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/i2D3.
What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone?
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone has a molecular weight of 445.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone is sourced from PubChem (CID 171381584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).