fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C28H34FN2O4+ — CID 143755356

IUPACfluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc(C(C)N3CCC(CC(C)(C)O)OC3=O)cc2)cc[n+]1O.Fc1ccccc1
InChIInChI=1S/C22H29N2O4.C6H5F/c1-15-13-19(9-12-24(15)27)18-7-5-17(6-8-18)16(2)23-11-10-20(28-21(23)25)14-22(3,4)26;7-6-4-2-1-3-5-6/h5-9,12-13,16,20,26-27H,10-11,14H2,1-4H3;1-5H/q+1;
InChIKeyYBVOSGRBKSXKKL-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.45
Rot. Bonds5

About fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one

fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 143755356) has the molecular formula C28H34FN2O4+ and a molecular weight of 481.59 g/mol. Its IUPAC name is fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Namefluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID143755356
Molecular FormulaC28H34FN2O4+
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Namefluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc(C(C)N3CCC(CC(C)(C)O)OC3=O)cc2)cc[n+]1O.Fc1ccccc1
InChIInChI=1S/C22H29N2O4.C6H5F/c1-15-13-19(9-12-24(15)27)18-7-5-17(6-8-18)16(2)23-11-10-20(28-21(23)25)14-22(3,4)26;7-6-4-2-1-3-5-6/h5-9,12-13,16,20,26-27H,10-11,14H2,1-4H3;1-5H/q+1;
InChIKeyYBVOSGRBKSXKKL-UHFFFAOYSA-N
XLogP5.45
TPSA73.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 143755356) is fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1cc(-c2ccc(C(C)N3CCC(CC(C)(C)O)OC3=O)cc2)cc[n+]1O.Fc1ccccc1.
What is the InChIKey of fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is YBVOSGRBKSXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O4.C6H5F/c1-15-13-19(9-12-24(15)27)18-7-5-17(6-8-18)16(2)23-11-10-20(28-21(23)25)14-22(3,4)26;7-6-4-2-1-3-5-6/h5-9,12-13,16,20,26-27H,10-11,14H2,1-4H3;1-5H/q+1;.
What are the key properties of fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 481.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 143755356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).