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

C24H28BrFN2O2 — CID 23029517

IUPAC3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CN2CCC(Cc3cc(F)ccc3Br)CC2)CN1Cc1ccccc1
InChIInChI=1S/C24H28BrFN2O2/c25-23-7-6-22(26)13-21(23)12-18-8-10-27(11-9-18)14-20-16-28(24(29)30-17-20)15-19-4-2-1-3-5-19/h1-7,13,18,20H,8-12,14-17H2
InChIKeyIRKUDBCPSIZIHC-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.11
Rot. Bonds6

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

3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one (PubChem CID 23029517) has the molecular formula C24H28BrFN2O2 and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
PubChem CID23029517
Molecular FormulaC24H28BrFN2O2
Molecular Weight475.40 g/mol
Exact Mass474.13
IUPAC Name3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CN2CCC(Cc3cc(F)ccc3Br)CC2)CN1Cc1ccccc1
InChIInChI=1S/C24H28BrFN2O2/c25-23-7-6-22(26)13-21(23)12-18-8-10-27(11-9-18)14-20-16-28(24(29)30-17-20)15-19-4-2-1-3-5-19/h1-7,13,18,20H,8-12,14-17H2
InChIKeyIRKUDBCPSIZIHC-UHFFFAOYSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one (CID 23029517) is 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one is O=C1OCC(CN2CCC(Cc3cc(F)ccc3Br)CC2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The InChIKey is IRKUDBCPSIZIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrFN2O2/c25-23-7-6-22(26)13-21(23)12-18-8-10-27(11-9-18)14-20-16-28(24(29)30-17-20)15-19-4-2-1-3-5-19/h1-7,13,18,20H,8-12,14-17H2.
What are the key properties of 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one has a molecular weight of 475.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 23029517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).