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

C20H28BrClN2O2 — CID 23029366

IUPAC5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one
SMILESCCCN1CC(CN2CCC(Cc3cc(Cl)ccc3Br)CC2)COC1=O
InChIInChI=1S/C20H28BrClN2O2/c1-2-7-24-13-16(14-26-20(24)25)12-23-8-5-15(6-9-23)10-17-11-18(22)3-4-19(17)21/h3-4,11,15-16H,2,5-10,12-14H2,1H3
InChIKeyOCNJJXMYXJJBIZ-UHFFFAOYSA-N
MW443.81 g/mol
LogP4.84
Rot. Bonds6

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

5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one (PubChem CID 23029366) has the molecular formula C20H28BrClN2O2 and a molecular weight of 443.81 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one
PubChem CID23029366
Molecular FormulaC20H28BrClN2O2
Molecular Weight443.81 g/mol
Exact Mass442.10
IUPAC Name5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one
SMILESCCCN1CC(CN2CCC(Cc3cc(Cl)ccc3Br)CC2)COC1=O
InChIInChI=1S/C20H28BrClN2O2/c1-2-7-24-13-16(14-26-20(24)25)12-23-8-5-15(6-9-23)10-17-11-18(22)3-4-19(17)21/h3-4,11,15-16H,2,5-10,12-14H2,1H3
InChIKeyOCNJJXMYXJJBIZ-UHFFFAOYSA-N
XLogP4.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.84
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-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one?
The IUPAC name of 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one (CID 23029366) is 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one?
The canonical SMILES for 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one is CCCN1CC(CN2CCC(Cc3cc(Cl)ccc3Br)CC2)COC1=O.
What is the InChIKey of 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one?
The InChIKey is OCNJJXMYXJJBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrClN2O2/c1-2-7-24-13-16(14-26-20(24)25)12-23-8-5-15(6-9-23)10-17-11-18(22)3-4-19(17)21/h3-4,11,15-16H,2,5-10,12-14H2,1H3.
What are the key properties of 5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one?
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one has a molecular weight of 443.81 g/mol, XLogP of 4.84, 6 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-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-oxazinan-2-one is sourced from PubChem (CID 23029366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).