3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one

C25H30BrFN2O2 — CID 23029302

IUPAC3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CN1Cc1ccccc1
InChIInChI=1S/C25H30BrFN2O2/c26-24-7-6-23(27)15-22(24)14-19-8-11-28(12-9-19)13-10-21-17-29(25(30)31-18-21)16-20-4-2-1-3-5-20/h1-7,15,19,21H,8-14,16-18H2
InChIKeyXWALPYDPUBSNFD-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.50
Rot. Bonds7

About 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one

3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one (PubChem CID 23029302) has the molecular formula C25H30BrFN2O2 and a molecular weight of 489.43 g/mol. Its IUPAC name is 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one
PubChem CID23029302
Molecular FormulaC25H30BrFN2O2
Molecular Weight489.43 g/mol
Exact Mass488.15
IUPAC Name3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CN1Cc1ccccc1
InChIInChI=1S/C25H30BrFN2O2/c26-24-7-6-23(27)15-22(24)14-19-8-11-28(12-9-19)13-10-21-17-29(25(30)31-18-21)16-20-4-2-1-3-5-20/h1-7,15,19,21H,8-14,16-18H2
InChIKeyXWALPYDPUBSNFD-UHFFFAOYSA-N
XLogP5.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one (CID 23029302) is 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one is O=C1OCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is XWALPYDPUBSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN2O2/c26-24-7-6-23(27)15-22(24)14-19-8-11-28(12-9-19)13-10-21-17-29(25(30)31-18-21)16-20-4-2-1-3-5-20/h1-7,15,19,21H,8-14,16-18H2.
What are the key properties of 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one?
3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 489.43 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 23029302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).