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

C23H32BrFN2O2 — CID 23028997

IUPAC5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
SMILESO=C1OCC(CN2CCC(Cc3cc(F)ccc3Br)CC2)CN1C1CCCCC1
InChIInChI=1S/C23H32BrFN2O2/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)14-18-15-27(23(28)29-16-18)21-4-2-1-3-5-21/h6-7,13,17-18,21H,1-5,8-12,14-16H2
InChIKeyHDJFVVMJBHPOKE-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.24
Rot. Bonds5

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

5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one (PubChem CID 23028997) has the molecular formula C23H32BrFN2O2 and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
PubChem CID23028997
Molecular FormulaC23H32BrFN2O2
Molecular Weight467.42 g/mol
Exact Mass466.16
IUPAC Name5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
SMILESO=C1OCC(CN2CCC(Cc3cc(F)ccc3Br)CC2)CN1C1CCCCC1
InChIInChI=1S/C23H32BrFN2O2/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)14-18-15-27(23(28)29-16-18)21-4-2-1-3-5-21/h6-7,13,17-18,21H,1-5,8-12,14-16H2
InChIKeyHDJFVVMJBHPOKE-UHFFFAOYSA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
The IUPAC name of 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one (CID 23028997) is 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
The canonical SMILES for 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one is O=C1OCC(CN2CCC(Cc3cc(F)ccc3Br)CC2)CN1C1CCCCC1.
What is the InChIKey of 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
The InChIKey is HDJFVVMJBHPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrFN2O2/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)14-18-15-27(23(28)29-16-18)21-4-2-1-3-5-21/h6-7,13,17-18,21H,1-5,8-12,14-16H2.
What are the key properties of 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one has a molecular weight of 467.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one is sourced from PubChem (CID 23028997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).